Multistep Reaction Pathway for CO2 Reduction on Hydride-Capped Si Nanosheets

Lixue Xia, Xiaobin Liao, Qiu He, Huan Wang, Yan Zhao, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Silicon hydride, as a new efficient catalyst for CO2 conversion to CO, is receiving ever-increasing attention. Thus, a precise catalytic mechanism is needed to provide a guideline for the design of new efficient catalysts based on silicon hydride. Qian et al. recently proposed a one-step mechanism for the catalytic process. The present work, based on the recently proposed WMS and revM06 quantum mechanical model chemistries, provides a multistep mechanism that has a lower free energy of activation than the one-step model. A key point in favor of the new mechanism is that it is consistent with experimental details of the infrared spectrum that cannot be explained by the previous mechanism.

Original languageEnglish (US)
Pages (from-to)722-725
Number of pages4
Issue number3
StatePublished - Feb 6 2020

Bibliographical note

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© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim


  • quantum chemistry
  • reaction mechanisms
  • redox chemistry


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