Citation: ZHANG Shao-Zheng, LIU Jia, XIE Yan, LU Yin-Ji, LI Lin, LÜ Liang, YANG Jian-Hui, WEI Shi-Hao. First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N)[J]. Acta Physico-Chimica Sinica, ;2017, 33(10): 2022-2028. doi: 10.3866/PKU.WHXB201705174 shu

First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N)

ZHANG Shao-Zheng ^1, ,
LIU Jia ² ,
XIE Yan ² ,
LU Yin-Ji ² ,
LI Lin ¹ ,
LÜ Liang ² ,
YANG Jian-Hui ¹ ,
WEI Shi-Hao ³

1.
College of Teacher Education, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
2.
College of Chemical and Material Engineering, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
3.
Department of Microelectronic Science and Engineering, Ningbo University, Ningbo 315211, Zhejiang Province, P. R. China

Received Date: 7 April 2017
Revised Date: 7 May 2017

Fund Project: The project was supported by the National Natural Science Foundation of China (51502154, 21271116, 21476127, u1607119) and the Young Academic Leading Training Plan, Quzhou University, China (XNZQN201517).

MXene is a new group of electrocatalysts for two-dimensional hydrogen evolution reaction (HER). Its surfaces are often covered by hydrophilic O and OH mixed groups. To find the effect of the O and OH mixed groups on HER, we studied the HER activity for M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N) by first-principle calculations. Results indicate that HER activity is closely related to OH-occupied coverage (x). For Ti₂CO_2-2x(OH)_2x, excellent HER activity could be maintained when the OH-occupied coverage was not larger than 1/3. For Ti₂NO₂-2x(OH)_2x, V₂CO_2-2x(OH)_2x, and V₂NO_2-2x(OH)_2x, high HER activity was obtained when OH-occupied coverage reached 4/9, 1/3, and 5/9, respectively. Next, we analyzed the charge-transfer density and found that the charges on the oxygen groups were strongly affected by the OH-occupied coverage. Finally, we revealed the variation of HER activity that oxidizability of O groups is weakened with increasing OH-occupied coverage. In this paper, we propose a new method to obtain the optimal HER activity for M₂XO_2-2x(OH)_2x by adjusting the OH-occupied coverage of the surfaces, which is useful in industrial hydrogen production.
- Two-dimensional material,
- MXene,
- First-principle method,
- Hydrogen evolution reaction,
- Adsorption
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First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M2XO2-2x(OH)2x (M=Ti, V; X=C, N)

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通讯作者: 陈斌, bchen63@163.com

First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M₂XO_2-2x(OH)_2x (M=Ti, V; X=C, N)