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DFT Study of CO2 Reduction to CH3OH and Oxygen Reduction Reaction on Surface of Carbon and Silicon Catalysts

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Abstract

In life processes and in energy-converting systems, the oxygen reduction reaction has high importance and converting carbon dioxide to methanol is high industrial opportunity. Discovering and identifying of high-efficiency catalysts is very important for performing the ORR and CO2-RR. In this study, the CO2-RR on surface of Zn-SiNT(7, 0) as catalyst are investigated by M06-2X/6–311 + G (d, p) and M062X-D3/GenECP/SDD methods. The abilities of metal doped nano structures (V-CNT(10, 0) and Cr-C48) for ORR by possible mechanisms are examined by M06-2X/6–311 + G (d, p) and M062X-D3/GenECP/SDD methods. The acceptable pathways of ORR on V-CNT(10, 0) and Cr-C48 and CO2-RR on Zn-SiNT(7, 0) are examined. The over potential of the CO2-RR on Zn-SiNT(7, 0) is 0.844 V that lower than metal catalysts. Results of this study demonstrated that the Zn-SiNT(7, 0), V-CNT(10, 0) and Cr-C48 have higher ability for ORR and convert the carbon dioxide to methanol than graphite and metal catalysts.

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Acknowledgments

2021 Scientific Research Fund project of Liaoning Provincial Education Department “Study on the development of compound juice of small berry and its quality change during storage” (LJKZ1127).

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  1. College of Agriculture, Eastern Liaoning University, Dandong, 118003, Liaoning, China

    Bo Liu

  2. Department of Science, **nwang University, **nyang, China

    **lian Qiao

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  1. Bo Liu
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  2. **lian Qiao
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Liu (Conceptualization, Investigation, Data curation, Formal analysis) and Qiao (writing, obtain data, software).

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Liu, B., Qiao, J. DFT Study of CO2 Reduction to CH3OH and Oxygen Reduction Reaction on Surface of Carbon and Silicon Catalysts. Silicon 14, 12495–12503 (2022). https://doi.org/10.1007/s12633-022-01952-9

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