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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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2019
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| Online Access: | https://hdl.handle.net/1721.1/122918 |