期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 114, 期 1, 页码 8-13出版社
WILEY
DOI: 10.1002/qua.24548
关键词
ceria; DFT plus U; hybrid functional; HSE06; catalysis
类别
资金
- Center for Atomic Level Catalyst Design, an Energy Frontier Research Center
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001058]
For CeO2 or M-doped CeO2 catalysts, reliable energetics associated with surface reactivity requires accurate representation of oxidized and reduced metal states. Density functional theory (DFT) is used extensively for metals and metal oxides; however, for strongly correlated electron materials, conventional DFT fails to predict both qualitative and quantitative properties. This is the result of a localized electron self-interaction error that is inherit to DFT. DFT+U has shown promise in correcting energetic errors due to the self-interaction error, however, its transferability across processes relevant to surface catalysis remains unclear. Hybrid functionals, such as HSE06, can also be used to correct this self-interaction error. These hybrid functionals are computationally intensive, and especially demanding for periodic surface slab models. This perspective details the challenges in representing the energetics of M-doped ceria catalyzed processes and examines using DFT extensions to model the localized electronic properties. (c) 2013 Wiley Periodicals, Inc.
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