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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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CO oxidation at the perimeters of an FeO/Pt(111) interface and how water promotes the activity: a first-principles

Xiang-Kui Gu1, Runhai Ouyang, Dapeng Sun

  • 1State Key Laboratory of Catalysis and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, Dalian 116023, PR China.

Chemsuschem
|December 14, 2011
PubMed

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