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近日,中科院大连化学物理研究所催化基础国家重点实验室理论催化课题组李微雪研究员及其领导的团队在合成气选择性转换的机理研究方面取得进展。合成气转换的选择性是多相催化反应里最具挑战性的课题之一,其中关键的科学问题包括一氧化碳的活化、碳链的增长、含氧化物的生成等。长期以来,在合成气转化中,研究人员推测甲酰基HCO可能是一个重要的反应中间体,但是由于其寿命较短,鉴定困难,相关的机理研究并不深入。大连化物所研究人员利用密度泛函理论计算,以Rh和
Recently, Prof. LI Wei-Xue and his team led by State Key Laboratory of Catalysis-based Basic Catalysis, Chinese Academy of Sciences at Dalian Institute of Chemical Physics made progress on the mechanism of syngas selective conversion. The selectivity of syngas conversion is one of the most challenging topics in heterogeneous catalysis. The key scientific issues include carbon monoxide activation, carbon chain growth and oxide formation. For a long time, in the conversion of syngas, the researchers speculated that formyl HCO may be an important reaction intermediate, but due to its short life, identification difficulties, the relevant mechanism of research is not deep. Dalian Institute of Chemical Physics using density functional theory calculations to Rh and