Y-decorated MoS2 monolayer for promising hydrogen storage: A DFT study

被引：28

作者：

Liu, Hongying ^{[1
]}

Yang, Shulin ^{[1
,2
]}

Lei, Gu ^{[1
]}

Xu, Miaojing ^{[1
]}

Xu, Huoxi ^{[1
]}

Lan, Zhigao ^{[1
]}

Wang, Zhao ^{[2
]}

Xiong, Juan ^{[2
]}

Gu, Haoshuang ^{[1
,2
]}

机构：

[1] Huanggang Normal Univ, Sch Phys & Elect Informat, Hubei Key Lab Proc & Applicat Catalyt Mat, Huanggang 438000, Peoples R China

[2] Hubei Univ, Fac Phys & Elect Sci, Hubei Key Lab Ferro & Piezoelectr Mat & Devices, Wuhan 430062, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2022年 / 47卷 / 24期

基金：

中国国家自然科学基金;

关键词：

Y-decorated; MoS (2); Hydrogen storage; DFT; Gravimetric capacity; DENSITY-FUNCTIONAL THEORY; 1ST PRINCIPLES; ADSORPTION; LI; 1ST-PRINCIPLES; CAPACITY; CARBON; BORON; PERFORMANCE; GRAPHENE;

D O I：

10.1016/j.ijhydene.2022.01.236

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The potential hydrogen storage performance of the constructed Y-decorated MoS2 was investigated via first-principles density functional theory (DFT) calculations. The Y could be stably decorated on the MoS2 monolayer with adsorption energy being -4.82 eV, the absolute value of which was higher than the cohesive energy of bulk Y. The introduced H2 interacted strongly with the Y-decorated MoS2 with an elongated bond length and reasonable adsorption energy being 0.792 A = and -0.904 eV, respectively. There would be four H2 in maximum adsorbed and stored on the Y-decorated MoS2 with average adsorption energy being -0.387 eV. Moreover, the hydrogen gravimetric capacity of the MoS2 with full Y coverage on each side could be improved to be 4.56 wt% with average adsorption energy being -0.295 eV. Our study revealed that the MoS2 decorated with Y could be a potential material to effectively store H2 with promising gravimetric density. (c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：12096 / 12106

页数：11

共 67 条

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