A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs

摘要：

We investigated the adhesion of Pd nanoclusters on ZnO SWNTs and adsorption of probe gas molecules (O2, H2, and CO) on the outside or inside wall of ZnO and Pd1/ZnO SWNTs by means of density functional theory calculations in this study. Our study shows that the binding of Pd clusters on ZnO is mainly via the Pd-O bond interaction. The Pd monomer has the same adhesion ability on both the outside and the inside wall of ZnO SWNTs. However, we found that the adsorption energy of O2 is larger on the inside wall of ZnO and Pdi/ZnO SWNTs than that on the outside one, which is caused by the confinement effect.

作者: Yan Su Qiang-qiang Meng Jian-guo Wang

作者单位: College of Chemical Engineering and Materials Science, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, Zhejiang University of Technology, Hangzhou 310032 China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 399-402

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）