Design of effective zeolite catalysts for the complete hydrogenation of CO2

Journal of the American Chemical Society
Bun Chan, Leo Radom

Abstract

Ab initio molecular orbital calculations have been applied to the study of the three-stage zeolite-catalyzed hydrogenation of CO2 to methanol. The results present strong evidence that appropriate chemical modifications to ZSM-5 can lead to significantly lower energy barriers for the three component reactions, that is, hydrogenation of CO2, HCO2H, and CH2O. Zeolites incorporating either Na+ or Ge are more effective catalysts than conventional acidic zeolites for the hydrogenation of CO2 to give HCO2H, but amine-based zeolites do not lead to significantly lower barriers for any of the three hydrogenation reactions. However, we predict that when all three features, namely, Na+, N, and Ge, are incorporated in the zeolite, there is a dramatic improvement in catalytic activity for all three reactions.

References

Jul 18, 2002·Journal of the American Chemical Society·Albrecht BerkesselThomas N Müller
Jul 30, 2004·Journal of the American Chemical Society·David LesthaegheMichel Waroquier
Feb 24, 2005·Journal of the American Chemical Society·Bun Chan, Leo Radom
Jul 21, 2006·The Journal of Physical Chemistry. B·David LesthaegheMichel Waroquier

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Citations

Apr 25, 2012·Journal of the American Chemical Society·LiLi ZhaoPaul von Ragué Schleyer
Jan 25, 2013·Journal of the American Chemical Society·Christine A CaputoPhilip P Power
Apr 15, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Lili ZhaoZhi-Xiang Wang
Jan 25, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Lili ZhaoZhi-Xiang Wang
Apr 8, 2014·Journal of Molecular Graphics & Modelling·Daniel SmykowskiJerzy Szczygieł
Mar 22, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Fang HuangZhi-Xiang Wang
Jul 13, 2007·Luminescence : the Journal of Biological and Chemical Luminescence·Ping YangXia Liu
May 3, 2008·Journal of Computational Chemistry·Paraskevas A Karipidis, Constantinos A Tsipis
Apr 21, 2011·Chemical Society Reviews·Wei WangJinlong Gong
May 30, 2013·ChemSusChem·Daojian ChengAlessandro Fortunelli
Mar 3, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Lili ZhaoZhi-Xiang Wang
Jul 6, 2014·Beilstein Journal of Nanotechnology·Hongwang WangStefan H Bossmann
Feb 21, 2014·Chemical Society Reviews·Suojiang ZhangJianji Wang
Feb 1, 2016·Chemical Science·Chunping ChenDermot O'Hare
Jun 26, 2007·The Journal of Physical Chemistry. a·Bun Chan, Leo Radom
Jan 29, 2010·Organic Letters·Chao HeShouhua Feng
Apr 15, 2021·ACS Applied Materials & Interfaces·Wen-Gang CuiTong-Liang Hu

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