• 文献标题:   Screening of single-atom catalysts sandwiched by boron nitride sheet and graphene for oxygen reduction and oxygen evolution
  • 文献类型:   Article
  • 作  者:   CHEN X, LIN SY, ZHANG H
  • 作者关键词:   singleatom catalyst, oxygen reduction, oxygen evolution, catalytic activity, density functional theory
  • 出版物名称:   RENEWABLE ENERGY
  • ISSN:   0960-1481 EI 1879-0682
  • 通讯作者地址:  
  • 被引频次:   4
  • DOI:   10.1016/j.renene.2022.03.003 EA MAR 2022
  • 出版年:   2022

▎ 摘  要

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 Delta G(*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 < Delta G(*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. (C) 2022 Elsevier Ltd. All rights reserved.