Open AccessA density functional theory study on water adsorption on TiO2-terminated SrTiO3（001） surface
Author(s) -
Feng Li,
Zheng Fa-Wei,
Fangping Ouyang
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.193
Subject(s) - adsorption , density functional theory , dissociation (chemistry) , monolayer , materials science , chemistry , chemical physics , computational chemistry , nanotechnology
Water adsorptions on TiO2-terminated SrTiO3001 surfaces at four kinds of coverages 0.25 monolayerML0.5ML0.75ML and 1ML are investigatedby by using density functional theory calculations. Molecular and dissociative adsorptions of water are comparatively investigated. The nudged elastic band method is employed to calculate the dissociative energy barrier. The obtained results showed that dissociative adsorptions were energetically more favourable at low coverages 0.25ML and 0.5ML whereas molecular adsorption was more favourable at high coverage 1ML and particularly a special mixed adsorption was more favourable at 0.75ML. Based on these results the influence of adsorption coverage on water dissociation is analyzed.