Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 51, Pages 21338-21341Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp907977q
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Funding
- Zhejiang Province, People's Republic of China
- Ministry of Education of China [209055]
- Scientific Research Foundation for Returned Scholars, Ministry of Human Resources and Social Security of China
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We investigated the adhesion of Pd nanoclusters on ZnO SWNTs and adsorption of probe gas molecules (O-2, H-2, and CO) on the outside or inside wall of ZnO and Pd-1/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 O-2 is larger on the inside wall of ZnO and Pd-1/ZnO SWNTs than that on the outside one, which is caused by the confinement effect.
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