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Mechanism of oxygen reduction reaction on Ni/CNTs and Ni/X-CNTs (X=B, N, O) catalysts: a theoretical study

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Abstract

Fuel cell is an emerging technology for energy conservation and environmental protection, with simple structure and high energy conversion efficiency. However, the kinetics of cathode ORR is slow. Therefore, high-performance, highly selective catalysts are urgently needed. This work aims to use the DFT to conduct structural design and performance optimization of Ni/CNTs and Ni/X-CNTs (X=B, N, O) catalysts. Studies showed that the number of Ni atom loading, the number and types of doping of heteroatoms all affected the activity of catalysts to some extent. The adsorption energy of O2 was calculated to determine that O2 was adsorbed on Ni(6)/B(2)-CNTs in the Bridge mode. Meanwhile, the comparative analysis of 2 e− path and 4 e− path indicated that ORR occurred in Ni(6)/B(2)-CNTs in acidic medium was more inclined to follow the 4 e− path. The present work has some reference and value for specific experiments.

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Funding

Supports of the National Natural Science Foundation of China (21902021, 21908017, 51972293, and 51772039), the Fundamental Research Funds for the Central Universities (DUT20RC(4)020 and DUT20RC(4)018), the Open Foundation of Key Laboratory of Industrial Ecology and Environmental Engineering, MOE(KLIEEE-20–01, KLIEEE-21–02), and Supercomputing Center of Dalian University of Technology for this work are gratefully acknowledged.

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Authors and Affiliations

  1. State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, China

    Haiding Zhu, Yanan Yang, Mengting Kong & Anmin Liu

  2. Department of Materials Science and Engineering, China Jiliang University, Hangzhou, 310018, China

    Tingli Ma

  3. Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, 2-4 Hibikino, Wakamatsu, Kitakyushu, Fukuoka, 808-0196, Japan

    Tingli Ma

  4. School of Ocean Science and Technology, Dalian University of Technology, Panjin, 124221, China

    Xuefeng Ren

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  1. Haiding Zhu
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  2. Yanan Yang
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  3. Mengting Kong
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  4. Xuefeng Ren
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  5. Tingli Ma
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  6. Anmin Liu
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Contributions

Haiding Zhu, Yanan Yang, Mengting Kong, and Xuefeng Ren Conceptualization, Data curation, Investigation, Methodology, Writing—original draft. Anmin Liu Writing—review & editing. Tingli Ma Supervision.

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Correspondence to Xuefeng Ren, Tingli Ma or Anmin Liu.

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Zhu, H., Yang, Y., Kong, M. et al. Mechanism of oxygen reduction reaction on Ni/CNTs and Ni/X-CNTs (X=B, N, O) catalysts: a theoretical study. Theor Chem Acc 141, 29 (2022). https://doi.org/10.1007/s00214-022-02888-4

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