Understanding the CO2 reduction mechanism over CoCu-based catalyst by combined theoretical and experimental studies

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The increasing CO2 concentration in atmosphere has led to serious problems including the global climate change and ocean acidification, both of which are believed to be serious threats to human societies. Therefore, how to effectively utilize CO2 becomes a hot research topic. This proposal focuses on the development of higher alcohol synthesis catalyst from CO2 hydrogenation. A progressive research plan, from a study of the reaction mechanism, to computational aided catalyst screening as well as experimental synthesis and evaluation of the catalytic behavior, will be adapted in the proposal. By systematically developing and deploying density functional theory calculations, ab-initio thermodynamic analysis, global structural optimization strategies, surface science techniques, various linear scaling relationships, the structure of CoCu alloy, alloy/oxide interface and the corresponding active site will be identified, guiding the synthesis of theoretical predicted potential catalysts. The successful execution of this project will provide deep understanding of CO2 hydrogenation reactions and offer new guideline and foundation for catalyst design and improvement.