Double Transition Metal Carbides MXenes (D-MXenes) as Promising Electrocatalysts for Hydrogen Reduction Reaction: Ab Initio Calculations

Neng Li; Zhoulan Zeng; Youwei Zhang; Xingzhu Chen; Zhouzhou Kong; Arramel; Yong Li; Peng Zhang; Ba-Son Nguyen

doi:10.1021/acsomega.1c00870

Double Transition Metal Carbides MXenes (D-MXenes) as Promising Electrocatalysts for Hydrogen Reduction Reaction: Ab Initio Calculations

ACS Omega. 2021 Sep 7;6(37):23676-23682. doi: 10.1021/acsomega.1c00870. eCollection 2021 Sep 21.

Authors

Neng Li^{1

2}, Zhoulan Zeng¹, Youwei Zhang¹, Xingzhu Chen¹, Zhouzhou Kong¹, Arramel³, Yong Li⁴, Peng Zhang⁵, Ba-Son Nguyen⁶

Affiliations

¹ State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, Hubei, China.
² Shenzhen Research Institute of Wuhan University of Technology, Shenzhen 518000, China.
³ Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore 117551 Singapore.
⁴ Institute of Oxygen Supply, Tibet University, Lhasa 850000, China.
⁵ State Center for International Cooperation on Designer Low-Carbon & Environmental Materials (CDLCEM), School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, Henan, China.
⁶ Key Laboratory of Advanced Materials for Energy and Environmental Applications, Lac Hong University, Bien Hoa 810000, Vietnam.

Abstract

Double-transition-metal MXenes (D-MXenes) have been widely pursued in the advancement of the renewable energy storage technology in recent years. In this work, the hydrogen evolution reaction (HER) catalytic mechanism of several oxygen-terminated D-MXenes with the chemical formula of M'₂M″C₂O₂ (M' = Mo, Cr; M″ = Ti, V, Nb, Ta) is theoretically studied. For comparison, the corresponding monometallic MXenes (M-MXenes, M'₃C₂O₂) are fairly compared by means of the density functional theory calculations. Based on our theoretical results, the HER performance of M-MXenes can be improved by constructing a "sandwich-like" ordered D-MXene configuration. Moreover, the HER performance of Mo-based D-MXenes (Mo₂M″C₂O₂) is superior to that of Cr-based D-MXenes (Cr₂M″C₂O₂), which highlights that the HER activity of Mo₂VC₂O₂ and Mo₂NbC₂O₂ is better than that of Pt(111). This work not only unravels the HER mechanism of D-MXenes (M'₂M″C₂O₂) but also paves the way in designing emergent MXene-based HER electrocatalysts with high efficiency.