Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(110) (1 x 1) defect surface

Authors
Li, JQ Wu, LM Zhang, YF
Citation
Jq. Li et al., Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(110) (1 x 1) defect surface, CHEM P LETT, 342(3-4), 2001, pp. 249-258
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
342
Issue
3-4
Year of publication
2001
Pages
249 - 258
Database
ISI
SICI code
0009-2614(20010713)342:3-4<249:TSOAON>2.0.ZU;2-Y
Abstract
Based on an ab initio method, the optimization of possible geometry structu res and the calculation of the adsorbed energies, charges and populations h ave been carried out for the adsorbed-decomposition of NO, CO and CH2O on a TiO2(110) defect surface. The orbital interaction particulars and a promis ing mechanism of the adsorbed-decomposition of NO on TiO2(110) (1 x 1) defe ct surface are proposed. (C) 2001 Elsevier Science B.V. All rights reserved .