The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …

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 …

This study addresses the sintering mechanism of Pt nanoparticles dispersed on a planar,
amorphous Al2O3 support as a model system for a catalyst for automotive exhaust …

Self-consistent periodic density functional theory calculations (GGA-PW91) have been
performed to study the adsorption of O and O2 and the dissociation of O2 on the (111) facets …

The mechanisms of the oxygen reduction reaction (ORR) on defective graphene-supported
Pt13 nanoparticles have been investigated to understand the effect of defective graphene …

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 …

A robust and efficient computational method for electronic structure calculations of liquid-
solid interfaces is presented. The theory employs the density functional theory and a …

Sintering of Pt nanoparticles dispersed on a planar SiO 2 support was studied by in situ
transmission electron microscopy (TEM). A time-lapsed TEM image series of the Pt …

The activation of dioxygen via dissociation on strained and stepped gold surfaces has been
studied using periodic self-consistent (GGA-PW91) density functional theory (DFT) …

Computational modeling can provide important insights into chemical reactions in both
applied and fundamental fields of research. One of the most critical processes needed in …