期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 20, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4805002
关键词
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资金
- Global Climate and Energy Project (GCEP) at Stanford University
- U.S. Department of Energy [DE-AC02-76SF00515]
- National Science Foundation
We present a density functional theory-based method for calculating thermionic emission currents from a cathode into vacuum using a non-equilibrium Green's function approach. It does not require semi-classical approximations or crude simplifications of the electronic structure used in previous methods and thus provides quantitative predictions of thermionic emission for adsorbate-coated surfaces. The obtained results match well with experimental measurements of temperature-dependent current densities. Our approach can thus enable computational design of composite electrode materials. (C) 2013 AIP Publishing LLC.
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