Introduction to Stable Adsorption

What is/are Stable Adsorption?

Stable Adsorption - In addition, the potential range for adsorbed ethanol as the most stable adsorption state for proceeding the EOR was determined to be between 0. ^[1] Although the strain cannot change the reaction path of H2O on the dissociated surfaces, it can reduce the energy barrier of the dissociation reaction and induce more stable adsorption of the reactants on the vacancy Al surface, promoting erosion of Al surface. ^[2] The most stable adsorption sites of H2S and its dissociation products on the different layered FeS surfaces were determined, and the activation energy (Ea) and reaction heat (ΔE) of H2S dissociation were calculated. ^[3] Stable adsorption and optimization tests are also performed. ^[4] Specifically, when the performance validation test with the 64 mm AMSB was conducted over a period of more than 10 days, it showed very stable adsorption performance. ^[5] Finally, the fluid model of the adsorption system is simulated to analyse the pressure distribution of the adsorption system and the stable adsorption conditions of the wall climbing robot, and the correctness of the fluid model distribution of the adsorption system is verified. ^[6] DAC exhibits better corrosion inhibition performance due to more adsorption centres and more stable adsorption. ^[7] Specifically, the calculated adsorption energy of NH3 and HCl reveal the most stable adsorption sites on the three planes, and the free energy at different temperatures was corrected. ^[8] The feasible active sites and the most stable adsorption configurations of intermediates and transition states during the ORR were identified. ^[9] We evaluate the structural and electronic properties of bulk ZIF-8, and determine the most stable adsorption sites and the corresponding diffusion barriers for CO2 and CH4 molecules. ^[10] The most stable adsorption configurations of SO2 and SO3, of which O atoms bond to edge B atoms of the B36 surface, were found. ^[11] The adsorption energies and stable adsorption conformations are calculated. ^[12] S-Mg/Al LDH composite maintained a stable adsorption/desorption recycling process over six consecutive cycles with the advantages of low cost, chemical/mechanical stability, and easy recovery. ^[13] Additionally, KOH + Fe/Zn-BBC exhibited a stable adsorption performance and great environmental safety in a wide pH range. ^[14] Bare metallic surfaces are necessary for a stable adsorption of the additives, their quick decomposition, and the formation of a durable MoS2 tribolayer. ^[15] Stable adsorption configurations and adsorption energies for As2O3 and NH3 adsorption were calculated, the detailed interaction pathways and reaction barriers were also obtained. ^[16] 2 V was reached, with very stable adsorption-desorption cycles. ^[17] We propose a new descriptor, called degree of molecular alignment (DMA), which can facilitate identification of the most stable adsorption configurations of saturated cyclic compounds. ^[18] Owing to heterogeneous nucleation theory, SiO2 can be adsorbed on the surface of CaF2 stably, and the interaction between SiO2 and CaF2 can form a stable adsorption interface. ^[19] In the most stable adsorption geometries, we found that the adsorbates lie flat at the hollow site and form chemical bondings with four Fe atoms on Fe(110) surface. ^[20] Secondly, From the comparative analysis of the adsorption energy and free energy of the hydrogen evolution reaction (HER) intermediates and oxygen evolution reaction (OER) intermediates of the stable adsorption systems, it can be concluded that the Ru, Rh, and Ir adsorption systems can promote the hydrogen evolution reaction (HER) process, while the Rh adsorption system has good oxygen evolution reaction (OER) activity. ^[21] Although T3 site is the most stable adsorption site, its weaker dipole moment resulting in smaller work function reduction is not favorable for photoemission. ^[22] The adsorption process of the CTA-StNPs onto kaolin could be divided into rapid adsorption, stable adsorption and equilibrium adsorption and followed pseudo second-order kinetic equation very well (R2 > 0. ^[23] Moreover, the Zn sites favored the formation of ordered water molecules layers, which inhibit the stable adsorptions of Fg. ^[24] Ab initio thermodynamics calculations show that a stable adsorption phase diagram with full hydrogen coverage preferably forms with decreasing reaction temperature and increasing hydrogen partial pressure, especially on the (1 1 0) surfaces of Ni-group metals without consideration of the reconstruction events. ^[25] The computing results reveal that Fe-N4@graphene is a fairly promising anchoring material, in which the formed chemical bonds of Fe-S and N-Na ensure the stable adsorption of NaPSs. ^[26] What's more, the functional relationship between the critical initial velocity of the lithium-ion and the stable adsorption sites on graphene surface is given, and the influence of the vertical distance from the lithium-ion to graphene surface on the migration process is analyzed. ^[27] This is due to the fact that an appropriate slit width can increase the self-diffusion coefficient of the gas molecule and provide more stable adsorption sites to capture the adsorbates. ^[28] The results of CH4 and CO2 adsorption showed that Pd-decorated C3N nanosheet possesses strong adsorption performance towards these gases, leading to the stable adsorption on the Pd site of Pd-C3N monolayer through forming strong chemical bonds. ^[29] The final results indicate that site 43 of binary-N-doped graphene had high CO2RR activity, stable adsorption of reactants, and good activation of CO2. ^[30] The slight decrease of the Gibbs free energy and the obtained positive frequencies from IR spectra insure spontaneous and stable adsorption. ^[31] Detailly, the most stable adsorption sites are top of Al1 site, bridge of Al6 and adjacent Al atom, and bridge of AlⅢ atoms for α, γ, θ-alumina, respectively. ^[32] The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. ^[33] The most stable adsorption configuration was achieved when zwitterionic PCA adsorbs via its carbonyl group in water with value of −1. ^[34] This non-uniform charge distribution accelerates the charge transfer of Hg0, which leads to a stable adsorption for Hg0. ^[35] DFT calculation and characterization results were demonstrated that the high PMS electro-catalysis activation ability of the 1D-FeOOH@Mo has resulted from the special composition-dependent interactions among FeOOH@Mo and PMS, including stable adsorption properties, easy electron transfer and weak O O bond. ^[36] We developed a comprehensive theory of oxidative etching of the diamond (100) surface, from the adsorption of gas phase O2, including details of metastable adsorption states, intersystem crossing, and induced surface dereconstruction, to the desorption of CO and CO2, complete etching of the top surface layer and its subsequent stabilization. ^[37] The results show that the most stable adsorption sites of double aluminum atoms on the surface of silicene are top and valley. ^[38] The most stable adsorption configurations, adsorption energies, charge transfer, electron localization function (ELF), density of states (DOS), and ${I}$ – ${V}$ curves of gas molecules on PbSnS₂ are calculated and discussed. ^[39] The results show that the stable adsorption of oil droplets on the silica surface is mainly due to the strong interaction between oil and rock caused by cations. ^[40] 1 mg g-1, fast kinetics, stable adsorption over a wide pH range and selective Pd(II) recovery from waste water conditions. ^[41] Meantime, MoS2@Zeolite-5 maintains a stable adsorption performance, which only decreased by 8. ^[42] Results show that the stable adsorption site of Pt atom is T. ^[43] The results demonstrated that the most stable adsorption site of Fe2+/Fe3O4(1 1 1) is the Fe3O4(111) tet-b configuration. ^[44] The stable adsorption geometry, adsorption energy, charge transfer, charge density difference, band structure, electronic density of states and work function are calculated to give further insight into the adsorption process. ^[45] In addition, a study on the adsorption energies indicates that the top binding position is the most stable adsorption position for the Li-ion. ^[46] 32%, indicating the MCC-TSMIHs-PTX was a stable adsorption capacity for efficient separation and enrichment of PTX in Taxus × media extracts. ^[47] Filed emission scanning electron microscopy-energy dispersive X-ray spectroscopy (FESEM) and X-ray diffraction (XRD) studies confirmed that the sulfurization of azurite is not limited to the mineral surface, but rather penetrates into the bulk to form covellite crystal (syn-CuS), creating favorable conditions for the stable adsorption of xanthate and greatly promoting the azurite flotation. ^[48] We selected nine kinds of organic carboxylate inhibitors with small molecules, and the stable adsorption conformations and adsorption energy of nine kinds of carboxylate ions on kaolinite (0 0 1) and montmorillonite Na (0 0 1) surfaces were obtained using DFT calculations. ^[49] The negative ZETA potential of nano-TiO2/PEG internal interface promoted the dissociation of lithium salt by the unstable adsorption in diffusion layer, which enhanced the lithium ion migration and promoted the uniformity of lithium deposition. ^[50]

adsorption energy charge

The most stable adsorption depended on position, adsorption energy, charge transfer, and work function. ^[1] The most stable adsorption configurations, adsorption energy, charge transfer, energy band and density of states of pure and doped BN sheets-formaldehyde system were calculated. ^[2] The adsorption energy, charge transfer and structural parameters, density of states, and electron density difference were calculated to find the most stable adsorption structure and analyze the interaction mechanism of Pt-MoS2 monolayer to SO2 and H2S. ^[3] Furthermore, the adsorption energy, charge transfer, and structure parameters were analyzed to obtain the most stable adsorption structure. ^[4] In this work, by density functional theory calculation, we examine the most stable adsorption configuration, adsorption energy, charge transfer, electrical and magnetic properties for each of the gas molecules (CO, CO2, NH3, NO and NO2) adsorbed on WTe2 monolayer. ^[5]

density functional theory

Evolutionary algorithm-aided density functional theory calculations were utilized to determine the stable adsorption structures of H2O at ZnO(112̄0) extensively under different coverages. ^[1] The experimental data were complemented by extensive quantum mechanics calculations using density functional theory (DFT) to determine the most stable adsorption configurations on both metals. ^[2] Density functional theory (DFT) calculations on the interactions of the 2,4,5-T molecule with some small silver clusters, Agn with n = 4, 8, and 20, as well as with extended Ag surfaces, demonstrate that the most stable adsorption configuration is formed via coordination of Cl9 sites and carbonyl C═O group on the 2,4,5-T ligand to the Ag atoms on surfaces. ^[3] The adsorption energy of Hg0 on the CeO2 (110) and ZnIn2S4 (110) surfaces calculated with density functional theory (DFT), further confirms that the surface activated oxygen and sulfur sites are the most stable adsorption sites. ^[4] Besides, Density Functional Theory (DFT) and molecular dynamics (MD) approaches were introduced to explore the most stable adsorption configuration and the most active adsorption sites. ^[5]

Exhibited Stable Adsorption

Besides, in the real river water, the MCs@Mg/Fe-LDHs also exhibited stable adsorption capacity for Pb(II). ^[1] 04 mol/L HCl solution, and the ZrO(OH)2/VMT exhibited stable adsorption for Ni(II) in the five successive adsorption cycles. ^[2]

Energetically Stable Adsorption

In addition, the microscopic reaction paths for CO and N2 formation are summarized based on the most energetically stable adsorption and co-adsorption structures separately. ^[1] The most energetically stable adsorption of CO is reported for Fe doped Porphyrin. ^[2]

Thermodynamically Stable Adsorption

The Li+/Na+ co-intercalation shows a CQ of 3163 F/g with a more thermodynamically stable adsorption process. ^[1] This work demonstrates that low metal loadings can be used to selectively populate the most thermodynamically stable adsorption sites on high surface area supports with atomically dispersed metals. ^[2]

Maintained Stable Adsorption

Overall, Norit R2030CO2 maintained stable adsorption capacity and regeneration efficiency with both conventional and microwave heating but slightly better with the latter. ^[1] Also, PAG maintained stable adsorption ability even when the adsorption temperature varied from 30 to 50 °C. ^[2]

Different Stable Adsorption

It should be noted that the different stable adsorption modes of secondary imine on metal surfaces (C&N adsorption mode on Fe, Co, Ni, Ru, and Rh, and N adsorption mode on Pd and Pt) are key factors affecting these reaction characteristics. ^[1] Eight different stable adsorption modes of the Ge dimer on the Si slab surface are demonstrated. ^[2]

Achieve Stable Adsorption

The robot is symmetrically distributed in structure and the adsorption force is symmetrically distributed before and after so that it can adapt to the surface of a variety of different media materials and achieve stable adsorption and movement of a variety of wall surfaces. ^[1] Although the hydrophobic surface cannot form the unique contacts, the larger size of fibrinogen can provide more residues to form enough ordinary contacts after adjusting, and then achieves stable adsorption. ^[2]

Relatively Stable Adsorption

The regeneration experiments also demonstrated that UiO-66-TABC was highly stable and could be recycled with relatively stable adsorption ability. ^[1] Moreover, the hydrogel exhibited relatively stable adsorption capacity after six adsorption/desorption cycles. ^[2]

stable adsorption site

The most stable adsorption sites of H2S and its dissociation products on the different layered FeS surfaces were determined, and the activation energy (Ea) and reaction heat (ΔE) of H2S dissociation were calculated. ^[1] Specifically, the calculated adsorption energy of NH3 and HCl reveal the most stable adsorption sites on the three planes, and the free energy at different temperatures was corrected. ^[2] We evaluate the structural and electronic properties of bulk ZIF-8, and determine the most stable adsorption sites and the corresponding diffusion barriers for CO2 and CH4 molecules. ^[3] Although T3 site is the most stable adsorption site, its weaker dipole moment resulting in smaller work function reduction is not favorable for photoemission. ^[4] What's more, the functional relationship between the critical initial velocity of the lithium-ion and the stable adsorption sites on graphene surface is given, and the influence of the vertical distance from the lithium-ion to graphene surface on the migration process is analyzed. ^[5] This is due to the fact that an appropriate slit width can increase the self-diffusion coefficient of the gas molecule and provide more stable adsorption sites to capture the adsorbates. ^[6] Detailly, the most stable adsorption sites are top of Al1 site, bridge of Al6 and adjacent Al atom, and bridge of AlⅢ atoms for α, γ, θ-alumina, respectively. ^[7] The results indicate that among the six stable adsorption sites, the unsaturated sites in the char can provide adsorption sites for NH3, which can be adsorbed in the form of NH2(ad) and H(ad). ^[8] The results show that the most stable adsorption sites of double aluminum atoms on the surface of silicene are top and valley. ^[9] Results show that the stable adsorption site of Pt atom is T. ^[10] The results demonstrated that the most stable adsorption site of Fe2+/Fe3O4(1 1 1) is the Fe3O4(111) tet-b configuration. ^[11] The most stable adsorption sites on the kaolinite (001) surface for Y atoms was the bridge site, and the hollow site was the most favorable adsorption site for Nd and La atoms with high adsorption energy. ^[12] The surface of the single buffer layer provides several metastable adsorption sites for free B and N atoms due to exothermic reaction. ^[13] Chemisorption of CO2 on the ω-Fe (0001) surface for the most stable adsorption site. ^[14] Also, diffusion of each species from the most stable adsorption site to the nearest neighbouring site was studied in order to obtain diffusion barriers and diffusion velocity values. ^[15] By calculating the adsorption energy of cations adsorbed on four adsorption sites (top, hollow, short-range bridge and long-range bridge) of (2×1×1)CaCO3 (1 -1 0) surface, the most stable adsorption site was determined. ^[16] DFT results showed that the most stable adsorption site was HCP hollow sites, followed by FCC. ^[17] The adsorption energy of Hg0 on the CeO2 (110) and ZnIn2S4 (110) surfaces calculated with density functional theory (DFT), further confirms that the surface activated oxygen and sulfur sites are the most stable adsorption sites. ^[18] Furthermore, the MC simulations using the calculated total energies of various surface structures obtained by ab initio calculations demonstrate that the number of stable adsorption sites of In adatom becomes the largest around θ =1. ^[19] However, the most stable adsorption site is sensitive to the size and morphology of Cun particles. ^[20] The top site of Cr atom is the most stable adsorption site for oxygen molecules and atoms, and the adsorption energy values are −4. ^[21] The most and second stable adsorption site for O atoms on the surface layer is FCC and HCP site, respectively. ^[22] The adsorptions of CO molecule on various fcc(111) surfaces (Rh, Ir, Pt, and Cu) have been studied by diffusion quantum Monte Carlo (DMC) calculations, and the results show that the top site is the most stable adsorption site on all the four surfaces, in agreement with experiments. ^[23] Moreover, the most stable adsorption sites were used to calculate and plot NCI (noncovalent interactions). ^[24] The results show that the most stable adsorption site is above the Mo atoms in the S atom side. ^[25] Through our investigation, we find that both the number of stable adsorption sites and the adsorption energy of the H atom increase when a Zr atom is substituted by a Hf atom. ^[26] MnS (1 0 0) is the most stable surface amongst the low-index surfaces, and H (hollow) is the most stable adsorption site for both Cu and Cr. ^[27] When the NO molecule is adsorbed on the perfect LaO-terminated LaCoO3 (011) surface, the most stable adsorption site is hollow-top, which corresponds to the hollow-NO configuration in our study. ^[28] We find that adsorption of H, N and O atom on 2D GaN is achieved by chemisorption, and the most stable adsorption site is at the top of N atom. ^[29] The results show that for one hydrogen atom adsorption the top site is the most stable adsorption site with an adsorption energy of 3. ^[30] The density of states, the most stable adsorption site and adsorption energy of these small gas molecules on vacancy graphene and Pd-doped vacancy graphene are thoroughly discussed. ^[31] In addition, we show that the diffusion of low and high concentrations of protons is significantly different; that is, protons of high concentrations can be adsorbed at both sides of the interlayer spaces, and water drives frequent proton hopping between stable adsorption sites as shown in the ab initio molecular dynamics simulations. ^[32] The results show that MnO2, Mn2O3, and Mn3O4 clusters can be stably adsorbed on the Ni (111) surface accompanied by charge redistributions, which provide a large number of stable adsorption sites for gas molecules. ^[33] This work demonstrates that low metal loadings can be used to selectively populate the most thermodynamically stable adsorption sites on high surface area supports with atomically dispersed metals. ^[34] To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge Ge P, and bridge P P) were considered in the paper. ^[35] The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC2N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). ^[36] We found that there are three locally stable adsorption sites of MPc, two on In nanowires and one on Seiwatz chains. ^[37] The results show that the most stable adsorption site for CO is top site, and the orbital of CO molecule hybridizing with Fe 3p and 4s states illustrates a strong electronic interaction between them. ^[38] To study the relationship between calcium carbonate fouling and corrosion of iron surface, the most stable adsorption site of Ca2+, charge transfer process during adsorption and electronic density of states were analyzed. ^[39] However, its impurity and lack of C2N monolayers in experiments and the failed classic method of one single atom searching the stable adsorption site(s) of metal ions on C2N in simulations greatly hinder their mechanistic study, limiting their further development. ^[40] By calculating the adsorption energy (Eads), the most stable adsorption site (S1) was obtained, which has the most negative adsorption energy (−5. ^[41]

stable adsorption configuration

The experimental data were complemented by extensive quantum mechanics calculations using density functional theory (DFT) to determine the most stable adsorption configurations on both metals. ^[1] The feasible active sites and the most stable adsorption configurations of intermediates and transition states during the ORR were identified. ^[2] Our calculations predict that there are two stable adsorption configurations for amino groups on α-phase boron periodic slab. ^[3] The most stable adsorption configurations of SO2 and SO3, of which O atoms bond to edge B atoms of the B36 surface, were found. ^[4] Stable adsorption configurations and adsorption energies for As2O3 and NH3 adsorption were calculated, the detailed interaction pathways and reaction barriers were also obtained. ^[5] We propose a new descriptor, called degree of molecular alignment (DMA), which can facilitate identification of the most stable adsorption configurations of saturated cyclic compounds. ^[6] The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. ^[7] The most stable adsorption configuration was achieved when zwitterionic PCA adsorbs via its carbonyl group in water with value of −1. ^[8] The most stable adsorption configurations, adsorption energies, charge transfer, electron localization function (ELF), density of states (DOS), and ${I}$ – ${V}$ curves of gas molecules on PbSnS₂ are calculated and discussed. ^[9] The most stable adsorption configurations, adsorption energy of CH4, H2S, SO2 and H2O on AEM_DVG have been discussed. ^[10] Density functional theory (DFT) calculations on the interactions of the 2,4,5-T molecule with some small silver clusters, Agn with n = 4, 8, and 20, as well as with extended Ag surfaces, demonstrate that the most stable adsorption configuration is formed via coordination of Cl9 sites and carbonyl C═O group on the 2,4,5-T ligand to the Ag atoms on surfaces. ^[11] The most stable adsorption configurations, adsorption sites, adsorption energies, charge transfer, and electronic properties of formaldehyde on the pristine and Pd-decorated phosphorene are studied. ^[12] The density of states projected on a DAT molecule of DAT/Cu(001) exhibits a metallic character, while the freestanding ones are semiconducting, indicating a strong interaction between the DAT molecule and the Cu(001) surface in the most stable adsorption configuration. ^[13] Besides, Density Functional Theory (DFT) and molecular dynamics (MD) approaches were introduced to explore the most stable adsorption configuration and the most active adsorption sites. ^[14] Then, according to the comparison of adsorption energy and adsorption height, the most stable adsorption configurations are obtained. ^[15] Bader charge analysis and adsorption energy analysis are carried out on all stable adsorption configurations, and the most stable adsorption configurations are found under the two conditions. ^[16] Water dimer and tetramer formed are stable adsorption configurations. ^[17] This in turn could result in a more stable adsorption configuration. ^[18] Various adsorption sites of oxygen atoms on the (110)-Al surface were considered to identify the most stable adsorption configurations. ^[19] Tin-phthalocyanine (SnPc) molecules exhibit bistable adsorption configurations, Sn-up and Sn-down. ^[20] A comprehensive analysis of CO2 adsorption energies (EAE) at various interlayer spacings of different multilayer structures comprising graphene/graphene (GrapheneB) and MoS2/MoS2 (MoS2B) bilayers as well as graphene/MoS2 (GMoS2) and MoS2/graphene (MoS2G) hybrids is performed to obtain the most stable adsorption configurations. ^[21] The results show that when the N(3) atom on the imidazole ring is adsorbed on the Ti(5) atom, the largest adsorption energy and the most stable adsorption configuration could be achieved. ^[22] The more stable adsorption configurations have a larger number of new interfacial bonds formed between the surface and the cluster. ^[23] The most stable adsorption configurations and their corresponding adsorption energies confirmed that weak van der Waals interactions dominated between the gases and the porous BN membranes. ^[24] Our DFT-D2 calculations show that the most stable adsorption configuration involves a dehydrogenated methionine adspecies N-bonded on Si with its S atom undertaking long-range interaction with Si at the early growth stage. ^[25] The most stable adsorption configurations of cyanogen halides are studied by energy band gap variation, Bader charge transfer, and adsorption energy. ^[26] 995 eV for the most stable adsorption configurations of SM on pristine and Pt-decorated graphene, respectively, which indicates that the Pt-addition significantly enhances the interaction between the SM and graphene. ^[27] Density functional theory (DFT) calculations for the Re dyes show that the most stable adsorption configurations exhibit the expected bonding via the dedicated anchoring groups (carboxyls or methylphosphonic acid), with an additional sulfur–aluminum bond for the dyes containing a thiocyanate ligand. ^[28] The most stable adsorption configuration for the considered molecules (SO2, NO2, O3 and CO2) is bridge two nearby V–O2 zones via the oxygen atoms regardless the bridge is over the O2 or the O3 and also regardless the van der Waals functional used. ^[29] The most stable adsorption configurations, adsorption energy, charge transfer, energy band and density of states of pure and doped BN sheets-formaldehyde system were calculated. ^[30] By analyzing the stable adsorption configurations of LixO2y (x = 0–4, y = 0–2) intermediates on BC3/NC3, it is confirmed that oxygen reduction reaction (ORR) on BC3 follows four-electron pathway with (Li2O)2 as the discharge product, while for ORR on NC3, (Li2O2)2 is the discharge product following two-electron pathway. ^[31] Firstly, the geometry structure of ZnO are optimized to obtain the most stable adsorption configuration. ^[32] The structural similarity between (NiO)n cluster and surface has an essential effect on the most stable adsorption configuration. ^[33] The adsorption stability of metronidazole on the surface of anatase was studied under the condition of vacuum and neutral aqueous solvent respectively, and the most stable adsorption configuration was optimized theoretically. ^[34] The most stable adsorption configuration was optimized by theoretical analysis. ^[35] The calculations of the most stable adsorption configurations of LA show that the predominant number of hydrogen bonds is determined by the activity of the carboxyl functional group of LA on the hydroxylated surfaces of HNT. ^[36] According to the DFT method, SMT molecules adsorbed in the pore-sites of COFs via C-H···π interaction was the predominant and stable adsorption configuration accounting for the efficient removal of SMT in large quantity. ^[37] DFT calculation results show that their adsorbed on the Cu surface by N Cu bond perpendicular adsorption to obtain the most stable adsorption configuration. ^[38] Density functional theory (DFT) was used to calculate the stable adsorption configurations of PATP and PNTP on Ag(111) and Au(111). ^[39] In this work, by density functional theory calculation, we examine the most stable adsorption configuration, adsorption energy, charge transfer, electrical and magnetic properties for each of the gas molecules (CO, CO2, NH3, NO and NO2) adsorbed on WTe2 monolayer. ^[40]

stable adsorption capacity

MZBC-600 exhibited a high stable adsorption capacity for KET over a wide pH (3-12) range and even high ionic strength in water. ^[1] Adsorption and desorption cycle experiment showed that, although Mg(OH)2/talc provides a large adsorption capacity for the first time, but the second adsorption capacity decreased by 42%, the third to the fifth kept stable adsorption capacity. ^[2] Overall, Norit R2030CO2 maintained stable adsorption capacity and regeneration efficiency with both conventional and microwave heating but slightly better with the latter. ^[3] 32%, indicating the MCC-TSMIHs-PTX was a stable adsorption capacity for efficient separation and enrichment of PTX in Taxus × media extracts. ^[4] Moreover, the hydrogel exhibited relatively stable adsorption capacity after six adsorption/desorption cycles. ^[5] Even after several cycles by compression and heat treatment, it still has a stable adsorption capacity for oil and organic solvents. ^[6] Recyclability testing has shown that millet straw activated carbon maintained a stable adsorption capacity throughout the second to fifth cycles. ^[7] Moreover, the adsorbents showed a stable adsorption capacity over multiple sorption cycles. ^[8] Besides, in the real river water, the MCs@Mg/Fe-LDHs also exhibited stable adsorption capacity for Pb(II). ^[9] Adsorption–desorption result showing its stable adsorption capacity confirmed its great potential as adsorbent for removal of heavy metal ions from aqueous solution. ^[10] officinalis residues exhibited a stable adsorption capacity and greater reusability. ^[11] The spent MAC could be easily separated with a magnet and regenerated by a small volume of methanol, and the regenerated MAC could be reused for more than 5 time and remain stable adsorption capacity for PFOS after 3 cycles. ^[12] 1 mg g−1) and the saturated adsorbent can be easily regenerated by thermal desorption, which has a stable adsorption capacity after 4 adsorption cycles. ^[13] Simultaneously, it should be noted that an interesting adsorption pathway was UO22+ being horizontally and irreversibly adsorbed in the MFe2O4(311)/(111)-TiO2(101) interface, and therein, the stable adsorption capacity was found to be 66. ^[14]

stable adsorption structure

Evolutionary algorithm-aided density functional theory calculations were utilized to determine the stable adsorption structures of H2O at ZnO(112̄0) extensively under different coverages. ^[1] While, after forming stable adsorption structure, S doping promotes the dissociation of H2O by changing the electrons distribution in H2O and competing the shared electrons to weak the O–H bond strength. ^[2] The typical adsorption models of SF6 decomposition component gases on the surface of F-BN-H are constructed, and the most stable adsorption structures with their density of states, molecular orbitals, and sensing responses are analyzed. ^[3] The difference of stable adsorption structures of O2, H2O, SO2 and CO2 on the surface of γ-Al2O3 and their corresponding properties are the main reason for variance of positions and quantities of As2O3 physisorption structures. ^[4] Furthermore, compared with other doped structures (Ga and Mo), W atom doping is the most stable adsorption structure and can also improve effective adsorption characteristic performance between graphene and Ag. ^[5] The most stable adsorption structure of Au 2 − on MgO(100) is the flat-lying dimer on two surface Mg atoms. ^[6] The adsorption energies of these nanosheets are negative so that they have stable adsorption structures, indicating that it is possible to prepare them in experiments. ^[7] Several adsorption configurations are built and optimized to determine the most stable adsorption structure. ^[8] N2O dissociates from Cu38, and then it is readsorbed to Cu38 in the most stable adsorption structure. ^[9] The adsorption energy, charge transfer and structural parameters, density of states, and electron density difference were calculated to find the most stable adsorption structure and analyze the interaction mechanism of Pt-MoS2 monolayer to SO2 and H2S. ^[10] Furthermore, the adsorption energy, charge transfer, and structure parameters were analyzed to obtain the most stable adsorption structure. ^[11]

stable adsorption mode

It should be noted that the different stable adsorption modes of secondary imine on metal surfaces (C&N adsorption mode on Fe, Co, Ni, Ru, and Rh, and N adsorption mode on Pd and Pt) are key factors affecting these reaction characteristics. ^[1] It is found that the nitrogen/oxygen and hydrogen atoms in hydrophilic groups of amino acid prefer to attach the hydrogen and oxygen atoms of water molecules in hydrate simultaneously to achieve a more stable adsorption mode. ^[2] Eight different stable adsorption modes of the Ge dimer on the Si slab surface are demonstrated. ^[3] The direct interaction with the Mn center is the most stable adsorption mode for water in Mn2(DSBDC). ^[4] Comparison with static approaches and thermodynamic integration simulations unambiguously identifies ethoxy as the more stable adsorption mode. ^[5] Instead, we propose that multiple stable adsorption modes are available at the molecule/IrO2 interface. ^[6]

stable adsorption position

In addition, a study on the adsorption energies indicates that the top binding position is the most stable adsorption position for the Li-ion. ^[1] For Pt, Ag and Au atoms, the most stable adsorption position is TN, while the most stable position for Al atom is H. ^[2] The calculated results show that the most stable adsorption positions of atomic hydrogen (oxygen) for GDY and BNdiyne monolayer are the top site (T2) and the hollow site (H2), respectively. ^[3] For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. ^[4] On the basis of the full optimizations of the IrO2 (110) surface, five stable Hg adsorption configurations have been identified, among which the most stable adsorption position was found to be at the top of a 5-fold coordinated Ir atom (Ircus-top). ^[5]

stable adsorption geometry

In the most stable adsorption geometries, we found that the adsorbates lie flat at the hollow site and form chemical bondings with four Fe atoms on Fe(110) surface. ^[1] The stable adsorption geometry, adsorption energy, charge transfer, charge density difference, band structure, electronic density of states and work function are calculated to give further insight into the adsorption process. ^[2] Several stable adsorption geometries for intact and dissociated species were calculated, and the most stable structures are determined for both molecules. ^[3] The most stable adsorption geometry, adsorption energy, band structure and density of states of these systems are thoroughly discussed. ^[4] DFT-based first-principle calculations have also been carried out in terms of stable adsorption geometry, adsorption energy, net electron transfer, charge density difference, and changes in density of states of the HCHO adsorbed complexes. ^[5]

stable adsorption performance

Specifically, when the performance validation test with the 64 mm AMSB was conducted over a period of more than 10 days, it showed very stable adsorption performance. ^[1] Additionally, KOH + Fe/Zn-BBC exhibited a stable adsorption performance and great environmental safety in a wide pH range. ^[2] Meantime, MoS2@Zeolite-5 maintains a stable adsorption performance, which only decreased by 8. ^[3] Furthermore, the magnetic CuFe2O4/PANI displays stable adsorption performance for uranyl ions after five cycles of recovery in acid medium, which indicates it possesses good recovery due to its magnetism and excellent regeneration ability for reusability. ^[4] In addition, the study of recycling use indicates that the stable adsorption performance being maintained after recycle twice. ^[5]

stable adsorption state

In addition, the potential range for adsorbed ethanol as the most stable adsorption state for proceeding the EOR was determined to be between 0. ^[1] We developed a comprehensive theory of oxidative etching of the diamond (100) surface, from the adsorption of gas phase O2, including details of metastable adsorption states, intersystem crossing, and induced surface dereconstruction, to the desorption of CO and CO2, complete etching of the top surface layer and its subsequent stabilization. ^[2] 42 mg g-1 and decreased the amount of stable adsorption state TiO2 NPs on MK from 17. ^[3] expansion is also observed in DUT-98 and a few other examples in the literature [23,25-27] and is a clear indication of a metastable adsorption state, as previously described by Kitagawa and co-workers [28]. ^[4] The diffusion phase where protein diffuses in the water box, the lockdown phase I where protein inserts into the surface-bound water layers and rearranges its conformation to fit the surface of carbon nanotube, and the lockdown phase II where Cytochrome c repels the water molecules standing in its way to the surface of CNT and reaches stable adsorption states. ^[5]

stable adsorption conformation

The adsorption energies and stable adsorption conformations are calculated. ^[1] We selected nine kinds of organic carboxylate inhibitors with small molecules, and the stable adsorption conformations and adsorption energy of nine kinds of carboxylate ions on kaolinite (0 0 1) and montmorillonite Na (0 0 1) surfaces were obtained using DFT calculations. ^[2] The computational results show that the most stable adsorption conformation of N2H4 on XC3 nanosheets is associated with the element group of X. ^[3] In the most stable adsorption conformation, the furyl ring component adsorbs on the Re edge site and the carbonyl oxygen also plays an important role in the adsorption strength. ^[4]

stable adsorption model

However, the relationship between the structure and electronic properties and sodium storage isn't completely revealed for heteroatom-functionalized carbon, including the effect of heteroatom on conductivity and charge distribution of carbon, the possible stable adsorption model for Na+ ion, and the diffusion characteristic of Na+ ion between heteroatom-functionalized carbon layers. ^[1] The optimum adsorption site, adsorption energy, and electronic structure of the stable adsorption model were calculated. ^[2] The optimum adsorption site, adsorption energy and the electronic structure of the stable adsorption model were calculated. ^[3]

stable adsorption ability

The regeneration experiments also demonstrated that UiO-66-TABC was highly stable and could be recycled with relatively stable adsorption ability. ^[1] Furthermore, the prepared adsorbent had stable adsorption ability after regeneration and when used in a real-water matrix. ^[2] Also, PAG maintained stable adsorption ability even when the adsorption temperature varied from 30 to 50 °C. ^[3]

stable adsorption layer

The stable adsorption layer prevented Ca2+, Mg2+, and collector from contacting quartz. ^[1] It is attributed to the fact that nonionic surfactants have greater adsorption density and a more stable adsorption layer than ionic surfactants.