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Investigation of Possible Mechanisms of CO2 Reduction Reaction on Ni Doped Carbon Nanocage and Ni Doped Silicon Nanocage as Effective Catalysts

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Abstract

Here, the possible mechanisms for CO2 reduction reaction to produce the CO, CH4, HCOOH, HCHO and CH3OH species on surfaces of carbon and silicon Fullerenes (C50 and Si50) as catalysts are studied by theoretical and computational models. The calculated overpotential of CO2 reduction reaction on Ni-C50 and Ni-Si50 Fullerenes are lower than corresponding values on various metal catalysts, significantly. Results shown that rate limiting step for CH4 production on Ni-C50 and Ni-Si50 Fullerenes is the Fullerene-*CO → Fullerene-*CHO. Results indicated that the Ni-Si50 Fullerene has more negative ΔGreaction values than Ni-C50 Fullerenes to CH4 production, significantly. The calculated overpotential for CH4 and CH3OH production are lower than HCOOH and HCHO creation on Ni-C50 and Ni-Si50 Fullerenes. The Ni-C50 and Ni-Si50 Fullerenes can catalyze the processes of CO2 reduction reaction through possible mechanisms by theoretical and computational models.

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Acknowledgements

Authors thank our University for computational support.

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Authors and Affiliations

  1. School of Applied Chemistry and Materials, ZhuHai College of Science and Technology, Zhuhai, 519041, Guangdong, China

    XiLan Li & Jing Wang

  2. College of Chemical Engineering, SiCHuan University of Science and Engineering, ZiGong, 643000, SiCHuan, China

    XiaoLi Wei

Authors
  1. XiLan Li
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  2. Jing Wang
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  3. XiaoLi Wei
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Contributions

XiLan Li: Conceptualization, Methodology, Software, Validation, Jing Wang: Data Curation, Writing - Original Draft, Writing - Review & Editing, Visualization, XiaoLi Wei: Formal analysis, Investigation Resources.

Corresponding author

Correspondence to Jing Wang.

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Li, X., Wang, J. & Wei, X. Investigation of Possible Mechanisms of CO2 Reduction Reaction on Ni Doped Carbon Nanocage and Ni Doped Silicon Nanocage as Effective Catalysts. Silicon 15, 7639–7646 (2023). https://doi.org/10.1007/s12633-023-02617-x

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