EAGER: Developing a New Generation of CO2 Reduction Catalysts - A Computer-Aided Experimental Design Approach

美国印第安纳大学的muu - hyun Baik教授在化学学部化学催化项目的支持下，开发了一种合理的设计，用于合成新的有机金属催化剂，以减少二氧化碳。本文提出了一系列综合计算和实验研究，旨在描述Tanaka的[Ru(tpy)(bpy)(CO)]2+催化体系活化CO2的机理。该结果将为系统开发新的催化系统奠定基础，该系统具有廉价的Fe/Co中心，作为昂贵的钌基催化剂的可行替代品，用于将CO2还原为商业上重要的起始材料。研究生和博士后将接受综合理论和实验方法的培训，以设计实用的催化系统。

Professor Mu-Hyun Baik of Indiana University is supported by the Chemical Catalysis Program in the Division of Chemistry to develop a rational design for the synthesis of new organometallic catalysts for CO2 reduction. A series of integrated computational and experimental studies are proposed that aim at delineating the mechanism of CO2 activation with Tanaka's [Ru(tpy)(bpy)(CO)]2+ catalytic system. The results will lay the foundation for the systematic development of new catalytic systems with cheap Fe/Co centers as a viable substitute for expensive ruthenium-based catalysts for CO2 reduction to commercially-important starting materials. A Graduate students and a postdoc will be trained in integrated theoretical and experimental approaches towards the design of practical catalytic systems.