Related papers: Two-Dimensional Quantum Dynamics of O$_2$ Dissocia…
When a slightly defective rutile TiO$_2$(110) surface is exposed to O$_2$ at elevated temperatures, the molecule dissociates at defects, filling O vacancies (\ov) and creating O adatoms (\oad) on {\tifc} rows. The adsorption of molecular…
Oxygen (O2) adsorbed on metal oxides is important in catalytic oxidation reactions, chemical sensing, and photocatalysis. Strong adsorption requires transfer of negative charge from oxygen vacancies (VOs) or dopants, for example. With…
Density functional theory (DFT) simulations corrected by the intramolecular Coulomb repulsion U, are performed to evaluate the vibrational inelastic electron tunneling spectroscopy (IETS) of O_2 molecules on Ag(110). Semilocal DFT…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
We performed mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of…
Using first-principles calculations, we systematically study the dissociation of O$_2$ molecules on different ultrathin Pb(111) films. Based on our previous work revealing the molecular adsorption precursor states for O$_2$, we further…
Low-energy atomic impacts on the Ag(110) surface are investigated by molecular dynamics simulations based on reliable many-body semiempirical potentials. Trajectory deflections (steering) caused by the atom-surface interaction are observed,…
A comparative first principles pseudopotential study of the adsorption and migration profiles of single Pt and Au atoms on the stoichiometric and reduced TiO2 rutile (110) surfaces is presented. Pt and Au behave similarly with respect to…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-order perturbation theory (MP2) and coupled-cluster theory…
In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical molecular dynamics simulations and the self-consistent-charge…
Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and diffusion energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…