期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 15, 页码 8444-8451出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b00745
关键词
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资金
- Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-FG02-89ER14048]
- National Science Foundation [CHE-1152229, CNS-0960316]
- VILLUM FONDEN
- Center for Scientific Computing at the California NanoSystems Institute
- UCSB Materials Research Laboratory (NSF MRSEC) [DMR-1121053]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1152229] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-FG02-89ER14048] Funding Source: U.S. Department of Energy (DOE)
A catalyst consisting of vanadium oxide submonolayers supported on rutile titanium dioxide is used for a variety of reactions. One important question is the difference between the activity of monomeric clusters (having one vanadium atom) and polymeric clusters (having more than one vanadium atom). In the case of oxidative dehydrogenation of alkanes and methanol, the reaction produces water, oxygen vacancies, and hydrogen atoms bound to the surface. For this article we use density functional theory to examine how the presence of these species on the surface affects a V2O5 cluster, which we assume to be a representative of a polymeric species. We find that often the presence of other species on the surface can change the composition of the cluster or break it up into two monomeric clusters.
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