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Screening of single-atom catalysts sandwiched by boron nitride sheet and graphene for oxygen reduction and oxygen evolution

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  • Chen, Xin
  • Lin, Shangyu
  • Zhang, Hui

Abstract

Single-atom catalysts possess high chemical activity, but their single-atom active sites are not only directly attacked by the reaction intermediates but also easily drifted from the support. In this work, a series of single-atom catalysts sandwiched by boron nitride sheet and graphene (BN/TM/G) are screened for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) theoretically. The scaling relationships indicate that ΔG∗OH can serve as the descriptor to reflect the catalytic activity of BN/TM/G. Moreover, the volcano plot suggests that BN/TM/G with moderate binding strength of ∗OH (0.5 eV < ΔG∗OH < 1.2 eV) show relatively high ORR and OER activity. When the metals are Co, Mo, Ru, Tc, Mn, Cu, Ni, and Fe, the corresponding BN/TM/G catalysts are screened out for efficiently catalyzing ORR and OER. Especially, BN/Cu/G has the highest ORR activity with overpotential of 0.39 V, which may be attributed to the moderate interaction between Cu atom and BN sheet/graphene. The BN/Mo/G has the highest OER activity with overpotential of 0.52 V. In addition, BN/Cu/G and BN/Mo/G have excellent poisoning-tolerance ability for H2S, SO2, and CO. This work is conducive to provide guidance for designing this kind of sandwich-like electrocatalysts for ORR and OER.

Suggested Citation

  • Chen, Xin & Lin, Shangyu & Zhang, Hui, 2022. "Screening of single-atom catalysts sandwiched by boron nitride sheet and graphene for oxygen reduction and oxygen evolution," Renewable Energy, Elsevier, vol. 189(C), pages 502-509.
    • Handle: RePEc:eee:renene:v:189:y:2022:i:c:p:502-509
    DOI: 10.1016/j.renene.2022.03.003
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    References listed on IDEAS

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    1. Pu, Zonghua & Zhang, Gaixia & Hassanpour, Amir & Zheng, Dewen & Wang, Shanyu & Liao, Shijun & Chen, Zhangxin & Sun, Shuhui, 2021. "Regenerative fuel cells: Recent progress, challenges, perspectives and their applications for space energy system," Applied Energy, Elsevier, vol. 283(C).
    2. Shujie Tang & Haomin Wang & Hui Shan Wang & Qiujuan Sun & Xiuyun Zhang & Chunxiao Cong & Hong Xie & Xiaoyu Liu & Xiaohao Zhou & Fuqiang Huang & Xiaoshuang Chen & Ting Yu & Feng Ding & Xiaoming Xie & M, 2015. "Silane-catalysed fast growth of large single-crystalline graphene on hexagonal boron nitride," Nature Communications, Nature, vol. 6(1), pages 1-7, May.
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