We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …

The promising and versatile applications of low dimensional materials are largely due to
their surface properties, which along with their underlying electronic structures have been …

Understanding polar molecule dynamics on bimetallic surfaces, especially electropositivity
and electronegativity, remains a challenge. Here, we report the reactivity of HCl on a …

The adsorption of CO on Cu 13 and defective graphene-supported Cu 13 clusters is
investigated using ab initio molecular dynamics methods. The results show that the CO …

We compare the adsorption dynamics of N 2 on the unstrained Fe (110) and on a 10%
expanded Fe monolayer grown on W (110) by performing classical molecular dynamics …

Several experimental and theoretical studies have suggested that the formation of surface
alloys or the deposition of strained transition metal (TM) monolayers (ML) on TM supports …

The reactivity and selectivity of bimetallic surfaces are of fundamental importance in
industrial applications. Here, we report the first six-dimensional (6D) quantum dynamics …

An approach based on reactive force fields is applied to the parametrization of potential
energy surface (PES) for chemical reactions on surfaces with a benchmark system, H 2/Pd …

The role of spin non-adiabatic effects in the reactivity of O2 on metal surfaces has been a
matter of debate for several years. By means of density functional theory with a semi-local …

We have applied the electrocatalysis theory based on the Santos–Koper–Schmickler
Hamiltonian to investigate the reactivity of nanostructures. A good agreement with …