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Theoretical study of CO2 hydrogenation on Cu surfaces

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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.

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Acknowledgments

The computational resources utilized in this research were provided by Shanghai Supercomputer Center, and National Supercomputer Centers in Guangzhou.

Funding

This work is supported by the National Natural Science Foundation of China (21773287, 51973046). BZ thanks the Youth Innovation Promotion Association, CAS, and the financial support of Key Research Program of Frontier Sciences, CAS, Grant No. ZDBS-LY-7012.

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Authors and Affiliations

  1. College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150040, China

    Rong Wang & Guiling Zhang

  2. Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, 201210, China

    Beien Zhu & Yi Gao

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  1. Rong Wang
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  2. Beien Zhu
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  3. Guiling Zhang
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  4. Yi Gao
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Correspondence to Guiling Zhang or Yi Gao.

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Wang, R., Zhu, B., Zhang, G. et al. Theoretical study of CO2 hydrogenation on Cu surfaces. J Mol Model 26, 202 (2020). https://doi.org/10.1007/s00894-020-04448-8

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