MXene nanoribbons as electrocatalysts for the hydrogen evolution reaction with fast kinetics

Physical Chemistry Chemical Physics : PCCP
Xiaowei YangJijun Zhao

Abstract

MXenes, a new class of two-dimensional materials, arouse great interest due to their diverse chemistries, superior electrical conductivity and stability. Recently, the nanostructures of MXenes such as nanoribbons and nanodots have been synthesized in experiments, which show peculiar properties and expand the application spectrum of MXenes. Here we exploited MXene nanoribbons as potential electrocatalysts for the hydrogen evolution reaction (HER) by considering 12 kinds of MXene systems. Our first-principles calculations showed that the edges of the MXene nanoribbons can adsorb hydrogen species and serve as the reaction sites for hydrogen evolution. The binding strength of the ribbon edge is correlated with the d band center of metal atoms in MXenes. In particular, the nanoribbons of Ti3C2 and solid solution (Ti,Nb)C exhibit high activity for the HER with the adsorption free energy approaching zero and Tafel barrier below 0.42 and 0.17 eV, respectively. The low barrier is owing to the prominent charge transfer from the edge metal atoms to the H* reactants in the transition state. These theoretical results illuminate the principle for designing MXene nanostructures for electrocatalysts with fast kinetics, and shed light on the ut...Continue Reading

References

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Citations

Oct 20, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Shuo WangQiuju Zhang
May 21, 2020·Nanoscale Horizons : the Home for Rapid Reports of Exceptional Significance in Nanoscience and Nanotechnolgy·Xiaowei YangJijun Zhao
Jun 19, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Bowen ZhuMizi Fan
May 15, 2019·ACS Applied Materials & Interfaces·Cheng ZhanPaul R C Kent
Aug 15, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sajjad AliHu Xu
Nov 19, 2021·ACS Applied Materials & Interfaces·Shuang FengJunjie Wang

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Software Mentioned

Vienna ab initio simulation package ( VASP )
VASP

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