MOLECULAR PROCESSES ON OXIDE SURFACES STUDIED BY FIRST-PRINCIPLES CALCULATIONS

Citation
Mj. Gillan et al., MOLECULAR PROCESSES ON OXIDE SURFACES STUDIED BY FIRST-PRINCIPLES CALCULATIONS, Mineralogical Magazine, 62(5), 1998, pp. 669-685
Citations number
69
Categorie Soggetti
Mineralogy
Journal title
ISSN journal
0026461X
Volume
62
Issue
5
Year of publication
1998
Pages
669 - 685
Database
ISI
SICI code
0026-461X(1998)62:5<669:MPOOSS>2.0.ZU;2-B
Abstract
First-principles quantum techniques based on density functional theory (DFT) have made important contributions to the understanding of oxide surfaces over the last four years. Important features of these calcul ations include: the use of periodic boundary conditions, which avoid t he edge effects associated with the cluster approach; plane-wave basis sets, which make the calculation of ionic forces straightforward, so that both static relaxation and dynamical simulation can be done; and the approximate inclusion of electron correlation. II short introducti on to DFT techniques is given, and recent work on the structure and en ergetics of a variety of oxide surfaces is presented. It is shown how the techniques can be used to study molecular and dissociative adsorpt ion of molecules on oxide surfaces, with the emphasis on water and sim ple organic molecules. The growing importance of dynamical first-princ iples simulation in the study of surface chemical reactions is illustr ated.