Tailoring the Electronic Structure of Transition Metals by the V2C MXene Support: Excellent Oxygen Reduction Performance Triggered by Metal-Support Interactions

Xinwei Yang; Yanxing Zhang; Zhaoming Fu; Zhansheng Lu; Xilin Zhang; Yan Wang; Zongxian Yang; Ruqian Wu

doi:10.1021/acsami.0c06174

Tailoring the Electronic Structure of Transition Metals by the V₂C MXene Support: Excellent Oxygen Reduction Performance Triggered by Metal-Support Interactions

ACS Appl Mater Interfaces. 2020 Jun 24;12(25):28206-28216. doi: 10.1021/acsami.0c06174. Epub 2020 Jun 12.

Authors

Xinwei Yang^{1

2

3}, Yanxing Zhang^{1

4}, Zhaoming Fu¹, Zhansheng Lu¹, Xilin Zhang¹, Yan Wang¹, Zongxian Yang¹, Ruqian Wu⁵

Affiliations

¹ School of Physics, Henan Normal University, Xinxiang 453007, China.
² College of Electronic and Electrical Engineering, Henan Normal University, Xinxiang 453007, China.
³ Henan Key Laboratory of Optoelectronic Sensing Integrated Application, Xinxiang 453007, China.
⁴ Department of Chemical Engineering, University of Louisiana at Lafayette, Lafayette, Louisiana 70504, United States.
⁵ Department of Physics and Astronomy, University of California, Irvine, Irvine, California 92697-4575, United States.

PMID: 32463647
DOI: 10.1021/acsami.0c06174

Abstract

The enhancement of oxygen reduction reaction (ORR) activity can significantly boost the performance of fuel cells. MXene-supported transition metals with strong metal-support interactions (SMSI) are an effective strategy to increase the catalytic activity and durability while decreasing the usage of noble metals. Herein, a series of composites of transition-metal atoms (Ni, Pd, Pt, Cu, Ag, and Au) deposited on V₂C MXene are designed as potential catalysts for ORR using density functional theory. The calculation results demonstrate that all the transition metals prefer to form a monolayer on V₂C (TM_ML/V₂C) with high thermodynamic stability because of SMSI, in which the Pd, Pt, Ag, and Au monolayers exhibit high chemical stability during the ORR process. Pt_ML/V₂C exhibits the highest activity toward ORR with the overpotential down to 0.38 V and the largest energy barrier of 0.48 eV. The excellent catalytic performance originates from the modification of the electronic structure by the V₂C support because of SMSI. Our studies elucidate the SMSI between transition-metal atoms and V₂C MXene from the atomic level and thus rationally design the ORR catalyst at the cathode of fuel cells to enhance the activity while possessing high stability and less Pt usage.

Keywords: MXenes; composites; electronic structure; oxygen reduction reaction; strong metal−support interactions.