Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion
Abstract
Theoretical investigations and computational studies have notoriously contributed to the development of our understanding of heterogeneous catalysis during the last decades, when powerful computers have become generally available and efficient codes have been written that can make use of the new highly parallel architectures. The outcomes of these studies have shown not only a predictive character of theory but also provide inputs to...
Paper Details
Title
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion
Published Date
Apr 3, 2021
Volume
11
Issue
4
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