The accurate modeling of dissociative chemisorption of molecules on metal surfaces
presents an exciting scientific challenge to theorists, and is practically relevant to modeling …

Internal vibrations may affect the adsorption, scattering, and reactions of molecules
impinging onto a surface. The energy of the ν 3 antisymmetric stretch vibration of CO2 …

The dissociative chemisorption (DC) of O2 on Cu (111) has been extensively studied by
both theory and experimentation. Different experiments disagree on the underlying …

The adsorption of water molecules on a substrate is influenced by the substrate–water
interaction, as well as the H-bonding interactions between neighboring water molecules …

Copper-based catalysts gain activity through the presence of poorly coordinated Cu atoms
and incomplete oxidation at the surface. The catalytic mechanisms can in principle be …

Using a reactive molecular beam with high kinetic energy (Ekin), it is possible to speed gas–
surface reactions involving high activation barriers (Eact), which would require elevated …

State-resolved experiments can provide fundamental insight into the mechanisms behind
chemical reactions. Here, we describe our methods for characterizing state-resolved …

Copper-based catalysts gain activity through the presence of poorly coordinated Cu atoms
and incomplete oxidation at the surface. The catalytic mechanisms can in principle be …

View Journal catalysis. Probably the FPB density functional is best based on screened
hybrid exchange in combination with non-local van der Waals correlation. We also propose …