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Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets
Author(s) -
Xia Lixue,
Liao Xiaobin,
He Qiu,
Wang Huan,
Zhao Yan,
Truhlar Donald G.
Publication year - 2020
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201901105
Subject(s) - hydride , catalysis , silicon , chemistry , mechanism (biology) , reaction mechanism , combinatorial chemistry , nanotechnology , materials science , computational chemistry , metal , organic chemistry , physics , quantum mechanics
Silicon hydride, as a new efficient catalyst for CO 2 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.