Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by Fe(IV)=O

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 activ...

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书目详细资料
Main Authors: Gani, Terry Zhi Hao, Kulik, Heather Janine
其他作者: Massachusetts Institute of Technology. Department of Chemical Engineering
格式: 文件
语言:English
出版: American Chemical Society 2019
在线阅读:https://hdl.handle.net/1721.1/122918