Computational screening of single-atom catalysts supported by VS2 monolayers for electrocatalytic oxygen reduction/evolution reactions. Issue 18 (21st April 2022)

• Record Type: Journal Article
• Authors: Qin, Zengming; Wang, Zhongxu; Zhao, Jingxiang
• Is Part Of: Nanoscale. Volume 14:Issue 18(2022)
• Page Start: 6902
• Page End: 6911
• Publication Date: 2022-04-21
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d2nr01671k
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : Single Ni atom anchored on pristine and N-doped VS2 monolayer can perform as bifunctional catalyst for ORR and OER. Abstract : The development of highly efficient bifunctional electrocatalysts to boost oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is highly desirable for energy conversion and storage devices. Herein, by means of comprehensive first-principles computations, we systematically explored the catalytic activities of a series of single transition metal atoms anchored on two-dimensional VS2 monolayers (TM@VS2 ) for ORR/OER. Our results revealed that Ni@VS2 exhibits low overpotentials for both ORR (0.45 V) and OER (0.31 V), suggesting its great potential as a bifunctional catalyst, which is mainly induced by its moderate interaction with oxygenated intermediates according to the established scaling relationship and volcano plot. Interestingly, the substituted doping of nitrogen heteroatoms into the VS2 substrate can further effectively improve the ORR/OER activity of the active metal atom to achieve more eligible ORR/OER bifunctional catalysts. Our results not only propose a new class of potential bifunctional oxygen catalysts but also offer a feasible strategy for further tuning their catalytic activity.