期刊
SURFACE SCIENCE
卷 605, 期 7-8, 页码 750-759出版社
ELSEVIER
DOI: 10.1016/j.susc.2011.01.014
关键词
PdZn; ZnO; Methanol steam reforming; DFT
资金
- American Chemical Society [48797-ND6]
- National Science Foundation [CHE-0910828]
- National Natural Science Foundation of China [20725312]
- Chinese Ministry of Science and Technology [2007CB815201]
- Department of Energy [DE-FG02-05ER15712]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0910828] Funding Source: National Science Foundation
Recent experiments suggested that PdZn alloy on ZnO support is a very active and selective catalyst for methanol steam reforming (MSR). To gain insight into MSR mechanism on this catalyst, plane-wave density functional theory calculations were carried out on the initial steps of MSR on both PdZn and ZnO surfaces. Our calculations indicate that the dissociation of both methanol and water is highly activated on flat surfaces of PdZn such as (111) and (100), while the dissociation barriers can be lowered significantly by surface defects, represented here by the (221). (110), and (321) faces of PdZn. The corresponding processes on the polar Zn-terminated ZnO(0001) surfaces are found to have low or null barriers. Implications of these results for both MSR and low temperature mechanisms are discussed. (C) 2011 Elsevier B.V. All rights reserved.
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