Strain engineering in the oxygen reduction reaction and oxygen evolution reaction catalyzed by Pt-doped Ti2CF2

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)1390-1401
Journal / PublicationJournal of Materials Chemistry A
Volume10
Issue number3
Online published9 Dec 2021
Publication statusPublished - 21 Jan 2022

Abstract

Strain engineering is an effective strategy to tune the catalytic performance of catalysts. Herein, the strain effects on the catalytic performance of Pt-doped Ti2CF2 (Pt-V-F-Ti2CF2) for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) were systematically studied using first principles calculations. Firstly, Pt-V-F-Ti2CF2 exhibits metallic conductivity and good stability under strain in a range of -14% to 14%. Moreover, Pt-V-F-Ti2CF2 under a compressive strain of 14% and tensile strain of 4% shows the highest ORR and OER catalytic performance with an overpotential of 0.45 V and 0.43 V, respectively. The overpotential of the ORR and OER can be reduced by 0.28 V and 0.03 V when a specific strain was applied. Additionally, Pt-V-F-Ti2CF2 under a specific strain shows a higher selectivity by significantly suppressing the hydrogen evolution reaction (HER). Furthermore, we analyzed the reasons behind this performance boost. The enhanced catalytic performance of Pt-V-F-Ti2CF2 by strain engineering can be attributed to the shift of the d-band center and work function. Overall, our work demonstrated that strain engineering can effectively improve the catalytic efficiency and selectivity of Pt-V-F-Ti2CF2 and may provide insightful guidance for the design and development of other high-performance two-dimensional catalysts.

Research Area(s)

  • BIFUNCTIONAL ELECTROCATALYST, MXENE, WATER, ATOM, ORR, GRAPHENE, HYDROGEN, ADSORPTION, MONOLAYER, CATHODE