Effects of van der Waals interaction on the adsorption of H2 on MoS2 monolayers and nanoribbons

被引:1
作者
Bertel, R. [1 ,3 ]
Mora-Ramos, M. E. [2 ]
Correa, J. D. [1 ]
机构
[1] Univ Medellin, Fac Ciencias Basicas, Medellin, Colombia
[2] Univ Autonoma Estado Morelos, Ctr Invest Ciencias IICBA, Av Univ 1001, Cuernavaca 62209, Morelos, Mexico
[3] Univ la Guajira, Ctr Invest, Riohacha, Colombia
关键词
MoS2; DFT; H-2; Optical; SENSING PROPERTIES; ELECTRIC-FIELD; AB-INITIO; EDGE; BEHAVIORS; SURFACE; STRAIN;
D O I
10.1016/j.chemphys.2022.111446
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
Density-functional theory calculations are performed to investigate the adsorption of molecular hydrogen onto MoS2 monolayers, armchair nanoribbons, and stacked monolayer-armchair nanoribbon complexes. The van der Waals interaction is explicitly included through the use of three distinct exchange-correlation functionals and a comparison with the use of LDA is made. The adsorption energy, structural properties, band structure are dis-cussed, considering different adsorption sites, nanoribbon dimensions, and H2 concentrations. Recovery time is evaluated for a particular situation where significant adsorption energy is obtained for the monolayer plus nanoribbon complex,-together with a reasonable modification of the electronic structure, in comparison with MoS2 monolayer and free-standing nanoribbons-, pointing at a promising use of this system as a molecular hydrogen sensor.
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页数:8
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