电化学2021，Vol.27Issue(2)：185-194,10.DOI:10.13208/j.electrochem.201248
酸性和碱性溶液中金属氮碳材料氧还原和氢析出反应的理论研究
Theoretical Studies of Metal-N-C for Oxygen Reduction and Hydrogen Evolution Reactions in Acid and Alkaline Solutions
摘要
Abstract
Single atom catalysts(SAC)have been regarded as the promising alternatives to platinum group metals due to their low costs and potentially high catalytic activities in various electrocatalytic reactions.The atomic mechanism understanding of ac-tivity discrepancy among different metal and nitrogen co-doped carbon-based catalysts is still lacking.Here,non-precious metal and nitrogen co-doped carbons(Me-N-C,Me = Fe and Co)as the model catalysts are investigated by combining experimental and theo-retical studies to explore the catalytic activities and corresponding reaction mechanisms toward oxygen reduction reaction(ORR)and hydrogen evolution reaction(HER)at universal pHs.Atomic theoretical simulations suggest that Fe-N-C has higher ORR activ-ity than Co-N-C due to its lower reaction barrier of the rate-determining step,while the activity trend is reversed for HER.Our simu-lation results are consistent with experimental observations.关键词
氧气还原反应/氢气析出反应/电催化剂/单原子催化剂/理论计算Key words
oxygen reduction reaction/hydrogen evolution reaction/electrocatalysts/single atom catalysts/theoretical calculations引用本文复制引用
秦雪苹,朱尚乾,张露露,孙书会,邵敏华..酸性和碱性溶液中金属氮碳材料氧还原和氢析出反应的理论研究[J].电化学,2021,27(2):185-194,10.基金项目
This work was supported by Research Grant Council(C6011-20G,16308420,and N_HKUST610/17)of the Hong Kong Special Administrative Re-gion.S.Z wishes to thank the support from the Re-search Grants Council Postdoctoral Fellowship Scheme(PDFS2021-6S08).The Tianhe-2 National Supercomputer Center in Guangzhou and high-per-formance computing service in HKUST are highly acknowledged. （C6011-20G,16308420,and N_HKUST610/17）
