文档介绍：Theor Chem Acc (2007) 117:805–825
DOI -006-0201-6
REGULAR ARTICLE
Chemistry at surfaces: from ab initio structures to quantum dynamics
io Lanzani · o Martinazzo ·
Giuliana Materzanini · Ilaria Pino ·
Gian Franco Tantardini
Received: 20 September 2006 / Accepted: 13 October 2006 / Published online: 5 January 2007
© Springer-Verlag 2006
Abstract Recent years have witnessed an ever growing istry. Hydrogen sticking is studied with classical and
interest in theoretically studying chemical processes quasi-classical means, with particular emphasis on the
at surfaces. Apart from the interest in catalysis, relaxation of hot–atoms following dissociative chemi-
electrochemistry, hydrogen economy, green chemistry, sorption. Hot atoms dynamics on metal surfaces is inves-
atmospheric and interstellar chemistry, theoretical tigated in the reverse, hydrogen bination process
understanding of the molecule–surface chemical bond- pared to Eley–Rideal dynamics. Finally,
ing and of the microscopic dynamics of adsorption and Eley–Rideal, collision-induced desorption, and adsor-
reaction of adsorbates are of fundamental importance bate-induced trapping are studied quantum mechani-
for modeling known processes, understanding new cally on a graphite surface, and unexpected quantum
experimental data, predicting new phenomena, control- effects are observed.
ling reaction pathways. In this work, we review the
efforts we have made in the last few years in this excit- Keywords Molecule surface interactions ·
ing field. We first consider the energetics and the struc- Adsorption and reaction at surfaces · Dynamics at
tural properties of some adsorbates on metal surfaces, surfaces · Dynamical simulations · Supercell DFT
as deduced by converged, first-principles, plane-wave calculations
calculations within the slab-supercell approach. These
prise water adsorption on Ru(0001), a sub- 1 Introduction
ject of very intense debate in the past few years, and
oxygen ads