Open AccessTheoretical study of the adsorption of water molecule on (TiO2)n(n=3—6) clusters
Author(s) -
Hongshan Chen,
Fan-Shun Meng,
Xiangfu Li,
Zhang Su_Ling
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.58.887
Subject(s) - delocalized electron , atomic orbital , adsorption , cluster (spacecraft) , molecule , atom (system on chip) , molecular orbital , materials science , titanium , population , chemical physics , atomic physics , computational chemistry , molecular physics , chemistry , physics , quantum mechanics , demography , sociology , computer science , embedded system , programming language , electron , metallurgy
Possible adsorption structures of H2O on (TiO2)n(n=3—6) clusters were studied by using genetic algorithm combined with empirical potential function. The structures were further optimized using DFT method B3LYP/6-31G**. The results show that H2O molecule is adsorbed on TiO2 clusters through the attachment of oxygen atom to the titanium atom with lower coordination number. Molecular orbitals show that the bond between water and cluster is formed mainly by the 3s3p orbitals of titaniumthe orbitals of H2O keep the basic features unchanged but are more delocalized after adsorption. Combined with population analysis and calculation of vibration frequenciesthe results show that the O—H bond becomes weaker after H2O is adsorbed on TiO2 clusters.