Molecular simulation for gas adsorption at TiO2 (rutile and anatase) surface

Authors
Lin, HF Lin, HM Hsu, SL
Citation
Hf. Lin et al., Molecular simulation for gas adsorption at TiO2 (rutile and anatase) surface, NANOSTR MAT, 12(1-4), 1999, pp. 357-360
Citations number
11
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
NANOSTRUCTURED MATERIALS
ISSN journal
09659773 → ACNP
Volume
12
Issue
1-4
Year of publication
1999
Part
A
Pages
357 - 360
Database
ISI
SICI code
0965-9773(199907)12:1-4<357:MSFGAA>2.0.ZU;2-3
Abstract
In this study, the simulation for gas adsorption on TiO2 was performed usin g The properties of gas the "SORPTION" module in the software of molecular simulation. adsorption at the surface of TiO2 are predicted by Monte-Carlo method. The open force field theory is used to calculate the interaction en ergies between CO gas and rutile or anatase TiO2 surface. Existence of diff erent energy peak in energy analysis suggests that adsorption of CO gas occ urs at various atomic sites of rutile or anatase TiO2 surface. (C) 1999 Act a Metallurgica Inc.