Original paper

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV═O

Volume: 8, Issue: 2, Pages: 975 - 986
Published: Jan 5, 2018
Abstract
Computational high-throughput screening is an essential tool for catalyst design, limited primarily by the efficiency with which accurate predictions can be made. In bulk heterogeneous catalysis, linear free energy relationships (LFERs) have been extensively developed to relate elementary step activation energies, and thus overall catalytic activity, back to the adsorption energies of key intermediates, dramatically reducing the computational...
Paper Details
Title
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV═O
Published Date
Jan 5, 2018
Volume
8
Issue
2
Pages
975 - 986
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