期刊
CATALYSIS COMMUNICATIONS
卷 29, 期 -, 页码 68-72出版社
ELSEVIER
DOI: 10.1016/j.catcom.2012.09.020
关键词
Heterogeneous catalysis; Propane (amm)oxidation; Mixed metal oxides; Mo-V-Te-Ta(Nb)-O M1 phase; DFT; HAADF STEM
资金
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy [DE-FG02-04ER15604]
- ShaRE user facility
- Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy
- DOE Office of Science [DE-AC02-05CH11231]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15604] Funding Source: U.S. Department of Energy (DOE)
The M1 phases of the Mo-V-Te-Nb mixed-metal oxides are highly promising catalysts for direct propane (amm)oxidation. Nb is beneficial to the activity and selectivity for acrylonitrile, but direct evidence for Nb location is lacking because structural methods cannot distinguish Nb (Z = 41) from Mo (Z = 42). We have employed high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) and density functional theory (DFT) to study the Ta (Z = 73) location in a Mo-V-Te-Ta-O M1 phase produced via hydrothermal synthesis, which possesses uniform Ta distribution compared to M1 phases previously synthesized via slurry evaporation. The HAADF STEM and DFT results indicate that Ta predominantly occupies the pentagonal bipyramidal site (S9). Moreover DFT results validate the previous hypothesis that Ta and Nb both prefer the S9 site. (C) 2012 Elsevier B.V. All rights reserved.
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