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Title of Journal: Top Catal

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Abbravation: Topics in Catalysis

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Springer US

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DOI

10.1016/0895-6111(89)90102-x

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1572-9028

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Some Attempts in the Rational Design of Heterogene

Authors: Ziyun Wang P Hu
Publish Date: 2015/06/02
Volume: 58, Issue: 10-11, Pages: 633-643
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Abstract

Heterogeneous catalysis is of great importance both industrially and academically Rational design of heterogeneous catalysts is highly desirable and the computational screening and design method is one of the most promising approaches for rational design of heterogeneous catalysts Herein we review some attempts towards the rational catalyst design using density functional theory from our group Some general relationships and theories on the activity and selectivity are covered such as the Brønsted–Evans–Polanyi relation volcano curves/surfaces chemical potentials optimal adsorption energy window and energy descriptor of selectivity Furthermore the relations of these relationships and theories to the rational design are discussed and some examples of computational screening and design method are given

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