Effects of Catalyst Model and High Adsorbate Coverages in ab Initio Studies of Alkane Hydrogenolysis
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DOI: 10.1021/acscatal.8b01114
Abstract: Bare, low-index periodic surface models are typically used to examine metal-catalyzed reactions in density functional theory (DFT) studies, and these most closely resemble low-pressure surface science reactions and catalyzed reactions that occur on large terraces… read more here.
Keywords: effects catalyst; model high; high adsorbate; catalyst model ... See more keywords