Introduction to Atom Adsorption

What is/are Atom Adsorption?

Atom Adsorption - The magnetic exchange coupling (EX) and magnetic anisotropy (MA) are found to increase significantly with X (X = F, Cl and Br) atom adsorption, and increase with increased coverage of X. ^[1] The CeO2-modified Ni-Cu catalyst has abundant active sites which can promote the mass transfer and facilitate the Hatom adsorption of hydrogen evolution reaction. ^[2] Herein, we studied the effects of external factors (strain, electric field, and atom adsorption) on the electronic and magnetic properties of T'-RuX2 (X = S, Se) sheets using DFT+U calculations. ^[3] The energy of single-atom adsorption over the center of C6 ring, of the C4B2 hexagon and over a boron atom have been preliminarily estimated, the effect of applying the Grimme D2 correction on the adsorption characteristics evaluated, and the comparison of these results with available data discussed. ^[4] Herein, we present the development of catalysts for the on-demand production of hydrogen from ammonia by combining metals with high and low N-adatom adsorption energies. ^[5] In addition to the interesting properties that these monolayers exhibit on their own, these properties can be tuned by doping, creating defects or adatom adsorption processes. ^[6] Here, we correlate the O-atom adsorption strength with the OER activity of graphene nanoribbon systems and define the energy parameters (ΔGO-ΔGOH) to identify the overpotential (ɳ). ^[7] Hydrogen (H) atom adsorption and migration over the CeO2-based materials surface are of great importance because of its wide applications to catalytic reactions and electrochemical devices. ^[8]

density functional theory

Herein, we have studied the impact of substitutional doping by Al and Cl multi atoms and adatom adsorption by O, Cu, K, and Ag atoms on the electronic transport properties of single-layer black phosphorus using the first-principles method based density functional theory framework in conjunction with Boltzmann transport equation at room temperature. ^[1] Motivated by these exciting experimental results on 2D layered BeO structures, the effect of atom adsorption, substitutional doping and vacancy defects on the electronic and magnetic properties of a hexagonal BeO monolayer have been systematically investigated employing density functional theory-based first-principles calculations. ^[2]

H Atom Adsorption

Data from these experiments can provide excellent benchmarks for theory, from which it is possible to obtain an atomic scale understanding of the underlying dynamical processes governing H atom adsorption. ^[1] H atom adsorption over perovskite (Sr1−xBaxZrO3) was governed by local lattice distortion, which can be tuned by the A-site cation-doping ratio. ^[2] Moreover, the Gibbs free energy along the reaction path suggests that the enhanced HER performance of alloy nanosheets originates from the higher concentration of defects that favor H atom adsorption. ^[3] Density functional theory calculations show that the presence of Ag/Ag(I) and Fe(III)/Fe(II) shuttle redox mediators can effectively promote H atom adsorption and facilitate a H2O reduction reaction. ^[4] K had a slight destabilizing effect on the H atom adsorption on the former Co surfaces due to a very weak repulsive interaction between K and H atoms. ^[5]

Hydrogen Atom Adsorption

The synergy effect between Ni, Co and Ag further lowers the energy barrier for facile hydrogen atom adsorption and hydrogen desorption. ^[1] The results show that for one hydrogen atom adsorption the top site is the most stable adsorption site with an adsorption energy of 3. ^[2] We propose that the domination of singular Ni1+ electronic states and limited hydrogen atom adsorption sites on the single-atom Ni catalyst lead to the observed high FE for CO2 reduction to CO. ^[3] We find that the HER activity is enhanced with increasing N concentration, where the free energy of hydrogen atom adsorption ranges from 0. ^[4] Herein, space-confined MoSe2 nanosheets grown in an N-doped carbon shell with a hierarchical porous structure (defined as MoSe2/NDC) were designed and fabricated, which acquire improved conductivity and more exposed active sites for hydrogen atom adsorption, exhibiting excellent HER activity both in alkaline and acidic media with a small overpotential of 155/142 mV at a current density of 10 mA cm−2, and a Tafel slope of 68/62 mV dec−1, respectively. ^[5]

Metal Atom Adsorption

Comparison of solid-state net charges with the NBO charges showed that CO adsorption has more non-local characteristics, while the metal atom adsorption on bare graphene surface has more local nature. ^[1] Metal atom adsorption is recently considered to be an efficient approach to achieve stability of black phosphorus required by practical devices with no damage to its pristine excellent properties. ^[2] The calculations show that all metal-adsorbed GaAs nanowire surfaces are stable, and the difficulty of metal atom adsorption on nanowire surfaces follows the rule of Ag>Au>Al>Pt. ^[3] By performing straightforward metal atom adsorption calculations on surface slab models, we parameterize expressions for the energy of metal atoms as a function of their coordination number in 21 bimetallic pairings of fcc metals. ^[4]

Fluorine Atom Adsorption

The numerical results show that the non-magnetic and semiconducting BNNT turns to be ferromagnetic and half metallic after a single fluorine atom adsorption. ^[1] The projector augmented-wave method was applied for investigation of oxygen and fluorine atom adsorption on the InSb(111) surface depending on its termination. ^[2]

Li Atom Adsorption

8 is able to intercalate more lithium ions with smaller structure expansion compared with H-Nb2O5; furthermore, a computational method reveals that the introduction of Mo into the oxide increases Li atom adsorption energies and decreases the diffusion barrier. ^[1] , S and Mo terminals for zigzag MoS2 nanoribbons, on Li atom adsorption and migration were studied from first principles. ^[2]

atom adsorption energy

Herein, we present the development of catalysts for the on-demand production of hydrogen from ammonia by combining metals with high and low N-adatom adsorption energies. ^[1] 8 is able to intercalate more lithium ions with smaller structure expansion compared with H-Nb2O5; furthermore, a computational method reveals that the introduction of Mo into the oxide increases Li atom adsorption energies and decreases the diffusion barrier. ^[2] Our study shows that the intrinsic activity trends could be established on the basis of the nitrogen adatom adsorption energy (Δ EN*). ^[3]