The pathways of the CO2 hydrogenation by NiCu/ZnO from DFT molecular dynamics simulations

Metal nanoparticles supported on semiconductor surfaces have been proposed as promising nanocatalyst candidates of CO2 conversion to energy carrier molecules such as formic acid or carbon monoxide, which can be used as a feedstock for fuels synthesis. This study is focused on the bimetallic Cu/Ni na...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2020-11, Vol.100, p.107677-107677, Article 107677
Main Authors: Dziadyk, Elżbieta, Trawczyński, Janusz, Szyja, Bartłomiej M.
Format: Article
Language:English
Subjects:
Bimetallic clusters
Catalysis
CO2 reduction
DFT modeling
Energy carriers
Metal nanoclusters
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Summary:Metal nanoparticles supported on semiconductor surfaces have been proposed as promising nanocatalyst candidates of CO2 conversion to energy carrier molecules such as formic acid or carbon monoxide, which can be used as a feedstock for fuels synthesis. This study is focused on the bimetallic Cu/Ni nanoparticles supported on the ZnO. The respective reaction mechanisms have been studied by means of the Molecular Dynamics with the DFT methodology. The results suggest that on CuNi/ZnO CO2 hydrogenation to formate pathway is more favorable than carboxyl route. These pathways are competitive with the CO2 reduction to CO. [Display omitted] •ZnO supported Ni–Cu bimetallic cluster exhibits activity in CO2 conversion.•The Molecular Dynamics simulations reveal a formate rotation as the limiting step.•The formation of the carboxyl intermediate leads to undesired pathway.•CO2 dissociation is the energetically preferred pathway, but requires further conversion.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2020.107677