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Rational design of 2D MBene-based bifunctional OER/ORR dual-metal atom catalysts: a DFT study.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 11/14/2023, Vol. 25 Issue 42, p29135-29142, 8p
- Publication Year :
- 2023
-
Abstract
- Designing highly active, low-cost, and bifunctional oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) catalysts is urgent for the development of metal–air batteries. Herein, by density functional theory (DFT) calculations, we systematically reported a series of dual-metal atom adsorbed novel two-dimensional (2D) MBenes as efficient bifunctional catalysts for the OER/ORR (namely 2TM/TM<subscript>1</subscript>TM<subscript>2</subscript>–Mo<subscript>2</subscript>B<subscript>2</subscript>O<subscript>2</subscript>, TM = Mn, Fe, Co, Ni). Our theoretical results show that 2Ni–Mo<subscript>2</subscript>B<subscript>2</subscript>O<subscript>2</subscript>, FeCo–Mo<subscript>2</subscript>B<subscript>2</subscript>O<subscript>2</subscript> and CoNi–Mo<subscript>2</subscript>B<subscript>2</subscript>O<subscript>2</subscript> exhibit outstanding OER/ORR catalytic activity with overpotentials of 0.49/0.27 V, 0.38/0.50 V and 0.25/0.51 V, respectively, exceeding those of IrO<subscript>2</subscript>(110) for the OER and Pt(111) for the ORR. Additionally, these highly active bifunctional catalysts can effectively suppress the hydrogen evolution reaction (HER), ensuring the absolute preference for the OER/ORR. More importantly, the Bader charge (Q<subscript>TM</subscript>) of adsorbed dual-metal atoms is used as a descriptor of OER/ORR catalytic activity, which is linearly related to η<superscript>ORR</superscript> and volcanically related to −η<superscript>OER</superscript>. Our work not only provides new theoretical guidance for developing noble metal-free bifunctional electrocatalysts but also enriches the application of MBenes in electrocatalysis. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 25
- Issue :
- 42
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 173373193
- Full Text :
- https://doi.org/10.1039/d3cp04323a