title: Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions.
abstract: 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.
authors: Beijing National Laboratory for Molecular Sciences State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, P.R. China.|University of Chinese Academy of Sciences, Beijing, 100049, P.R. China.
authors: Xiangyang
authors: X
authors: Chen
authors: Beijing National Laboratory for Molecular Sciences State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, P.R. China.
authors: Xinzheng
authors: X
authors: Yang
keywords: catalyst design; dehydrogenation; density functional calculations; hydrogenation; reaction mechanisms