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• W2774527579 endingPage "986" @default.
• W2774527579 startingPage "975" @default.
• W2774527579 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 cost of screening. The applicability of these LFERs to single-site catalysts remains unclear, owing to the directional, covalent metal–ligand bonds and the broader chemical space of accessible ligand scaffolds. Through a computational screen of nearly 500 model Fe(II) complexes for CH4 hydroxylation, we observe that (1) tuning ligand field strength yields LFERs by comparably shifting energetics of the metal 3d levels that govern the stability of different intermediates and (2) distortion of the metal coordination geometry breaks these LFERs by increasing the splittin..." @default.
• W2774527579 created "2017-12-22" @default.
• W2774527579 creator A5031165208 @default.
• W2774527579 creator A5050671822 @default.
• W2774527579 date "2018-01-05" @default.
• W2774527579 modified "2023-09-29" @default.
• W2774527579 title "Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by Fe^IV═O" @default.
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