物理化学学报2011，Vol.27Issue(5)：1068-1074,7.
O与O2在Au团簇上吸附的密度泛函理论研究
Density Functional Theory Study of Atomic and Molecular Oxygen Adsorption on Au Clusters
摘要
Abstract
The adsorption behaviors of O and O2 on charged and neutral Au19 and Au20 clusters were systematically investigated by density functional theory (DFT) with Dmol3 program.Our results indicate that the adsorption energies of O on the hollow sites of Au19 are higher than those on Au20; while those on the side-bridge sites of the Au19 and Au20 clusters are similar.For negatively charged clusters, the adsorption energies of O and O2 are higher than those for neutral and positive clusters.The O-O bond lengths of the adsorbed O2 on the Au19 and Au20 clusters with different charges show a similar trend to the adsorption energy, that is, the O - O bond lengths on Au19- are longer than those on the Au19 and Au19+ clusters.Population analysis shows that more electrons transfer to the adsorbed O and O2 from the Au19- and Au20- clusters, which indicates stronger interactions compared with the neutral or positive clusters.Charge density difference (CDD) analysis for O2 on the Au19 and Au20 clusters suggests that electrons of the Au19 and Au20 clusters transfer to the π* orbital of O2, upon which the O-O bonds are activated.The dissociation reaction barrier of O2 on Au19- is 1.33 eV, which is lower than those on Au19 (1.86 eV) and Au19+ (2.27 eV).关键词
O与O2/吸附/反应/Au团簇/密度泛函理论Key words
Oxygen atom and molecule/ Adsorption/ Reaction/ Au cluster/ Density functional theory分类
化学化工引用本文复制引用
郭晓伟,滕波涛,袁金焕,赵云,赵越,刘莎..O与O2在Au团簇上吸附的密度泛函理论研究[J].物理化学学报,2011,27(5):1068-1074,7.基金项目
国家自然科学基金(20903081)和浙江省自然科学基金(Y407163)资助项目 （20903081）
