Original paper
A DFT based method for calculating the surface energies of asymmetric MoP facets
Abstract
MoP is a promising catalyst in heterogeneous catalysis. Understanding its surface stability and morphology is the first and essential step in exploring its catalytic properties. However, traditional surface energy calculation method does not work for the asymmetric termination of MoP. In this work, we reported a useful DFT based method to get the surface energies of asymmetric MoP facets. Under ideal condition, the (101) surface with mixed Mo/P...
Paper Details
Title
A DFT based method for calculating the surface energies of asymmetric MoP facets
Published Date
Sep 2, 2017
Journal
Volume
427
Pages
357 - 362
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