Catalytic activity of V2CO2 MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

doi:10.1016/S1872-2067(21)63823-8

Chinese Journal of Catalysis ›› 2021, Vol. 42 ›› Issue (10): 1659-1666.DOI: 10.1016/S1872-2067(21)63823-8

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Catalytic activity of V₂CO₂MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

Zhongjing Deng, Xingqun Zheng, Mingming Deng, Li Li(), Li Jing, Zidong Wei

The State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing Key Laboratory of Chemical Process for Clean Energy and Resource Utilization, Chongqing Key Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China

Received:2021-01-29 Accepted:2021-03-26 Online:2021-10-18 Published:2021-06-20
Contact: Li Li
About author:Li obtained her MSc and PhD degree in 2004 and 2010 from Chongqing University. In 2010, she joined the faculty of College of Chemistry and Chemical Engineering, Chongqing University. Her main interests are in the fundamental studies of electrochemical and electrocatalytic processes through the theoretical investigations. Her research focuses on development novel electrocatalysts with high activity and stability, exploring the relationship between the catalytic activity and the electronic structure of the catalysts, and understanding the underlying mechanisms. She has coauthored about more than 100 peer-reviewed papers. Her main academic achievements include: 1. Proposing the “triple effect: charge, spin density and ligand effect” to explain the enhancement mechanism of doped graphene for ORR. 2. Exploring the theoretical foundation for tuning the catalytic activity and stability of carbon supported Pt-based catalysts. 3. Manifesting a general oxygen-vacancies based regulation mechanism for enhancing ORR activity of metal oxides. 4. Proposing a “chimney effect” for enhancing HER activity on the interface between the metal oxide/metal catalysts. She joined the editorial board of Chin. J. Catal. in 2020.First author contact:
^†Contributed to this work equally.
Supported by:
National Natural Science Foundation of China(21822803);National Natural Science Foundation of China(91834301);National Natural Science Foundation of China(21576032)

Abstract

Abstract:

Two-dimensional (2D) MXene and single-atom (SA) catalysts are two frontier research fields in catalysis. 2D materials with unique geometric and electronic structures can modulate the catalytic performance of supported SAs, which, in turn, affect the intrinsic activity of 2D materials. Density functional theory calculations were used to systematically explore the potential of O-terminated V₂C MXene (V₂CO₂)-supported transition metal (TM) SAs, including a series of 3d, 4d, and 5d metals, as oxygen reduction reaction (ORR) and hydrogen oxidation reaction (HOR) catalysts. The combination of TM SAs and V₂CO₂ changes their electronic structure and enriches the active sites, and consequently regulates the intermediate adsorption energy and catalytic activity for ORR and HOR. Among the investigated TM-V₂CO₂ models, Sc-, Mn-, Rh-, and Pt-V₂CO₂ showed high ORR activity, while Sc-, Ti-, V-, Cr-, and Mn-V₂CO₂ exhibited high HOR activity. Specifically, Mn- and Sc-V₂CO₂ are expected to serve as highly efficient and cost-effective bifunctional catalysts for fuel cells because of their high catalytic activity and stability. This work provides theoretical guidance for the rational design of efficient ORR and HOR bifunctional catalysts.

Key words: Single atoms catalyst, MXenes, Oxygen reduction reaction, Hydrogen oxidation reaction, Density functional theory, Fuel cells

Zhongjing Deng, Xingqun Zheng, Mingming Deng, Li Li, Li Jing, Zidong Wei. Catalytic activity of V₂CO₂MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study[J]. Chinese Journal of Catalysis, 2021, 42(10): 1659-1666.

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Figures/Tables 7

Fig. 1. Binding energy and optimized geometries of TM-V2CO2. (The red, light gray, blue, and dark blue colors represent O, C, V, and TM atoms respectively.)

Fig. 2. Migration energy barriers of TM SAs on V2CO2 MXenes. (a) The anchoring; (b) Doping type.

Fig. 3. Bader charge of TM SAs, O, and V near TM on TM-V2CO2 MXenes.

Fig. 4. (a) O, OH, and OOH adsorption energy (?Eads); (b,c) Free energy diagrams of ORR on TM-V2CO2.

Fig. 5. H adsorption energy (?EH*) on TM-V2CO2 and Bader charge of O atom in TM-V2CO2.

Fig. 6. HOR free energy diagrams on TM-V2CO2 at θH of 1/16 (a), 1/15 (b), 9/16 (c), and 8/15 (d).

Fig. 7. Summary of overpotentials for ORR and HOR (ηORR and ηHOR respectively) and TM migration Ebarriers on TM-V2CO2.

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Catalytic activity of V₂CO₂MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

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