The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

An overview of recent advancements in density functional theory modeling of particularly
reactive sites at noble and late transition metal surfaces is given. Such special sites include …

We examine the performance of a number of single-atom M–N/C electrocatalysts with a
common structure in order to deconvolute the activity of the framework N/C support from the …

Kohn–Sham density functional theory is the workhorse computational method in materials
and surface science. Unfortunately, most semilocal density functionals predict surfaces to be …

We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu
from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density …

More than five years have passed since the first edition of this book was published. Surface
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …

We present detailed density functional calculations for CO on Rh (111). At low coverage, the
applied semilocal functionals clearly favor CO adsorption in the hollow site. This is in …

Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in
surface sciences and catalysis. Despite its simplicity, it has posed great challenges to …

A study of the adsorption of CO on late 4d and 5d transition metal (111) surfaces (Ru, Rh,
Pd, Ag, Os, Ir and Pt) considering atop and hollow site adsorption is presented. The applied …

The water-gas shift (WGS) reaction is central to a spectrum of industrially important catalytic
processes, ranging from the manufacture of hydrogen to the processing of biomass-derived …