Abstract：
:CO2 reduction has attracted extensive attentions for its wide applications in chemical engineering and green chemistry. As one of major commercial catalysts, Cu have been widely studied considering its low price and high catalytic efficiency. However, previous studies were mostly focused on the Cu(111) surface, while other surfaces were rarely studied. In this work, we employed the density functional theory calculations to fully investigate the adsorption of all intermediates and products of CO2 hydrogenation on three low-index surfaces as Cu(111), Cu(100), and Cu(110), which have been reported as the main facets of Cu nanoparticles under reaction conditions. Besides, the reaction pathways were also discussed. Our results indicated CO2 hydrogenation is preferred to adopt formate pathways on the Cu surfaces, while the COOH pathway is least favorable. Moreover, Cu(100) and Cu(110) surfaces have the comparable (even better) catalytic activities compared with Cu(111) surface. This study provides the fundamental data for the adsorption and reaction of CO2 hydrogenation, which will be helpful for the design of Cu-based nanocatalysts.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Wang R,Zhu B,Zhang G,Gao Ydoi
10.1007/s00894-020-04448-8subject
Has Abstractpub_date
2020-07-09 00:00:00pages
202issue
8eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04448-8journal_volume
26pub_type
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