Designing efficient single-atomic catalysts for bifunctional oxygen electrocatalysis via a general two-step strategy

Li，Shu Long1,2; Kan，Xiang1; Gan，Li Yong3,4; Fan，Jing5; Zhao，Yong1,2

2021-08-01

10.1016/j.apsusc.2021.149779

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

The rational design of efficient electrocatalysts based on comprehensive mechanistic insights is crucial to widespread penetration of future sustainable and eco-friendly energy technologies. Herein, via systematic first-principles calculations, we propose a general two-step strategy for developing highly active single-atom catalyst (SACs) supported on a prototypical substrate (g-CN) for bifunctional oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Our results show that the intrinsic activity can be properly evaluated by a robust screening rule, and, particularly, the descriptor can be readily calculated by a few handy and basic properties. According to the knowledge, we propose an effective approach (i.e., creating an N vacancy in the cavity of g-CN) that enables further activity improvement. Specifically, the predicted ORR/OER activity on Ag and Rh based SACs are comparable or even outperforms that of respective benchmark catalysts. This study not only provides several promising candidates for bifunctional ORR/OER, but also directs a new avenue for rational design of high-performance catalysts.

Activity descriptor Bifunctional oxygen electrocatalysis Single atom catalyst Strategy for further activity improvement TM@g-C3N4

SCI ; EI

英语

其他

WOS:000651207500007

20211610237640

Atoms ; Calculations ; Electrocatalysis ; Electrocatalysts ; Electrolytic reduction ; Oxygen evolution reaction

Ore Treatment:533.1 ; Electrochemistry:801.4.1 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Mathematics:921 ; Atomic and Molecular Physics:931.3

MATERIALS SCIENCE

2-s2.0-85104319461

Scopus

1.Key Laboratory of Magnetic Levitation Technologies and Maglev Trains (Ministry of Education),Superconductivity and New Energy R&D Center,Southwest Jiaotong University,Chengdu,610031,China
2.College of Physics and Energy,Fujian Normal University,Fuzhou,350117,China
3.Department of Physics and Institute for Structure and Function,Chongqing University,Chongqing,400044,China
4.Center for Quantum Materials and Devices,Chongqing University,Chongqing,400044,China
5.Center for Computational Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China

Li，Shu Long,Kan，Xiang,Gan，Li Yong,et al. Designing efficient single-atomic catalysts for bifunctional oxygen electrocatalysis via a general two-step strategy[J]. APPLIED SURFACE SCIENCE,2021,556.

Li，Shu Long,Kan，Xiang,Gan，Li Yong,Fan，Jing,&Zhao，Yong.(2021).Designing efficient single-atomic catalysts for bifunctional oxygen electrocatalysis via a general two-step strategy.APPLIED SURFACE SCIENCE,556.

Li，Shu Long,et al."Designing efficient single-atomic catalysts for bifunctional oxygen electrocatalysis via a general two-step strategy".APPLIED SURFACE SCIENCE 556(2021).