期刊
SCIENCE BULLETIN
卷 63, 期 21, 页码 1397-1403出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.scib.2018.10.006
关键词
Two-dimensional materials; MXenes; Hydrogen evolution reaction; Fermi-abundance model; Density functional theory
资金
- National Natural Science Foundation [21525311]
- National Key R&D Program of China [2017YFA0204800]
- National Natural Science Foundation of China [21773027, 21703032]
- Jiangsu 333 Project [BRA2016353]
- Scientific Research Foundation of Graduate School of Southeast University in China
- Fundamental Research Funds for the Central Universities of China
MXenes have exhibited great potential as cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, insight into the origin of activity is still missing. Herein, on the basis of a systematical investigation of the HER performance of 20 MXenes (M2NO2 and M2CO2, M = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W), a Fermi-abundance model is proposed to understand variation of the activity in different MXenes. It is found that the occupied p electronic states of surface O atoms play a decisive role in the HER activity of MXenes. More importantly, Ti2NO2 and Nb2NO2 are found to be promising HER electrocatalysts with the free energy for hydrogen adsorption close to zero. This work not only provides possible catalysts for HER, the developed Fermi-abundance model but also is applicable to other two-dimensional materials and may serve as a simple descriptor of the intrinsic HER activity. (C) 2018 Science China Press. Published by Elsevier B.V. and Science China Press. All rights reserved.
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