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Mechanistic Insights and Computational Design of Transition‐Metal Catalysts for Hydrogenation and Dehydrogenation Reactions
Author(s) -
Chen Xiangyang,
Yang Xinzheng
Publication year - 2016
Publication title -
the chemical record
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.61
H-Index - 78
eISSN - 1528-0691
pISSN - 1527-8999
DOI - 10.1002/tcr.201600049
Subject(s) - dehydrogenation , catalysis , transition metal , transition state , chemistry , combinatorial chemistry , materials science , computational chemistry , organic chemistry
Catalytic hydrogenation and dehydrogenation reactions are fundamentally important in chemical synthesis and industrial processes, as well as potential applications in the storage and conversion of renewable energy. Modern computational quantum chemistry has already become a powerful tool in understanding the structures and properties of compounds and elucidating mechanistic insights of chemical reactions, and therefore, holds great promise in the design of new catalysts. Herein, we review our computational studies on the catalytic hydrogenation of carbon dioxide and small organic carbonyl compounds, and on the dehydrogenation of amine–borane and alcohols with an emphasis on elucidating reaction mechanisms and predicting new catalytic reactions, and in return provide some general ideas for the design of high‐efficiency, low‐cost transition‐metal complexes for hydrogenation and dehydrogenation reactions.