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 complete conversion of lignocellulosic biomass to selective and highly valuable
chemicals is challenging because of its inertness and complexity. Herein, we report a direct …

The catalysis of hydrogen oxidation reaction (HOR) at the anode is one of the most important
topics in achieving high-performance proton exchange membrane fuel cells, especially in …

Owing to the simplicity in practice and continuous fine‐tuning ability toward the binding
strengths of adsorbates, the strain effect is intensively explored, especially focused on the …

We have constructed first principle based six-dimensional (6D) potential energy surfaces
(PESs) describing the interaction of H2 with Cu (111) obtained by interpolation of a set of …

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 …

Despite the increasing importance of ruthenium in numerous technological applications, eg,
catalysis and electronic devices, experimental and computational data on its binary alloys …

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