Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering

doi:10.1016/j.jechem.2019.05.007

能源化学(英文版) ›› 2020, Vol. 41 ›› Issue (2): 107-114.DOI: 10.1016/j.jechem.2019.05.007

Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering

Chao Wang^a, Yanyu Liu^b, Jian Yuan^a, Ping Wu^a, Wei Zhou^a

a Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072, China;
b School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081, China

收稿日期:2019-03-10 修回日期:2019-05-05 出版日期:2020-02-15 发布日期:2020-12-18
基金资助:
This work was supported by the National Natural Science Foundation of China (11804023), and the Natural Science Foundation of Tianjin (18JCQNJC02700).

Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering

Chao Wang^a, Yanyu Liu^b, Jian Yuan^a, Ping Wu^a, Wei Zhou^a

a Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072, China;
b School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081, China

Received:2019-03-10 Revised:2019-05-05 Online:2020-02-15 Published:2020-12-18
Contact: Wei Zhou
Supported by:
This work was supported by the National Natural Science Foundation of China (11804023), and the Natural Science Foundation of Tianjin (18JCQNJC02700).

摘要/Abstract

摘要： Recently, two dimensional InSe attracts great attentions as potential hydrogen production photocatalysts. Here, comprehensive investigations on the hydrogen evolution reaction activity of InSe monolayer with 3d transition metal doping and biaxial strain were performed based on the density functional theory. Transition metal dopants significantly increase the bonding strength between H and Se, and then adjust the hydrogen adsorption free energy to 0.02 eV by Zn doping. The enhanced hydrogen evolution reaction activity results from less electron occupying H 1s-Se 4p_z anti-bonding states, which is well correlated with the p_z band center level. Importantly, the universal scalling law was proposed to descript the evolution of hydrogen adsorption free energy including both doping and strain effects. Moreover, with appropriate band alignment, optical absorption, and carriers separation ability, Zn doped InSe monolayer is considered as a promising candidate of visible-light photocatalyst for hydrogen production.

关键词: InSe monolayer, Visible light photocatalyst, Strain engineering, 3d transition metals doping, Hydrogen evolution reaction

Abstract: Recently, two dimensional InSe attracts great attentions as potential hydrogen production photocatalysts. Here, comprehensive investigations on the hydrogen evolution reaction activity of InSe monolayer with 3d transition metal doping and biaxial strain were performed based on the density functional theory. Transition metal dopants significantly increase the bonding strength between H and Se, and then adjust the hydrogen adsorption free energy to 0.02 eV by Zn doping. The enhanced hydrogen evolution reaction activity results from less electron occupying H 1s-Se 4p_z anti-bonding states, which is well correlated with the p_z band center level. Importantly, the universal scalling law was proposed to descript the evolution of hydrogen adsorption free energy including both doping and strain effects. Moreover, with appropriate band alignment, optical absorption, and carriers separation ability, Zn doped InSe monolayer is considered as a promising candidate of visible-light photocatalyst for hydrogen production.

Key words: InSe monolayer, Visible light photocatalyst, Strain engineering, 3d transition metals doping, Hydrogen evolution reaction

Chao Wang, Yanyu Liu, Jian Yuan, Ping Wu, Wei Zhou. Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering[J]. 能源化学(英文版), 2020, 41(2): 107-114.

Chao Wang, Yanyu Liu, Jian Yuan, Ping Wu, Wei Zhou. Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering[J]. Journal of Energy Chemistry, 2020, 41(2): 107-114.

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Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering

Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering

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