双功能
合理设计
电催化剂
催化作用
析氧
氧还原反应
纳米技术
组合化学
水准点(测量)
基质(水族馆)
材料科学
计算机科学
化学
氧还原
电化学
有机化学
电极
物理化学
海洋学
地质学
地理
大地测量学
作者
Shulong Li,Xiang Kan,Li‐Yong Gan,Jing Fan,Yong Zhao
标识
DOI:10.1016/j.apsusc.2021.149779
摘要
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-C3N4) 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-C3N4) 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.
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