Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals

Volume: 119, Issue: 23, Pages: 12988 - 12998
Published: Jun 2, 2015
Abstract
To screen heterogeneous catalysts in silico, the linear energy relationships derived from the Brønsted–Evans–Polanyi principle are extremely useful. They connect the reaction energy of a given elementary step to its activation energy, hence providing data that can be fed to kinetics models at a minimal cost. However, to ensure reasonable predictions, it is essential to control the statistical error intrinsic to this approach. We derived several...
Paper Details
Title
Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals
Published Date
Jun 2, 2015
Volume
119
Issue
23
Pages
12988 - 12998
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