From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation
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DOI: 10.1002/cctc.201601333
Abstract: Rapid computational screening to aid novel catalyst design has evolved into an important and ubiquitous tool in modern heterogeneous catalysis. A possible shortcoming of this approach, however, is the material gap, that is, simplified computational… read more here.
Keywords: methane oxidation; material gap; oxidation; active site ... See more keywords