Theoretical research of toxic gases adsorbed by Mo-doped two-dimensional VS<sub>2</sub> structure

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Abstract

As is well known, the leakage of four toxic gases, NO ₂, NH ₃, mustard gas and sarin greatly threaten the environment and human health. Among of them, mustard gas and sarin are two serious chemical and biological weapons agents, and exposure to a small amount can cause skin burns and immediate death. NO ₂and NH ₃are two common toxic pollutants produced by automobile exhaust, coal combustion and petrochemical industry. The presence of trace amounts of NO ₂and NH ₃gas in human tissues can cause serious respiratory diseases and damage human brain and other systems. Thus, it is very important to realize the rapid detection of NO ₂, NH ₃, mustard gas and sarin in academia and industry. In this study, we use density functional theory to investigate the ability of a transition metal Mo doped two-dimensional VS ₂structure to detect the four representative toxic gases. The results reveal that Mo atom doping has a significant effect on the stability and gas-sensitivity of the VS ₂structure. The Mo atom can be successfully doped on the S-vacancy in the two-dimensional VS ₂structure. Compared with the undoped structure VS ₂, the doped structure Mo-VS ₂has strong interaction with NO ₂, NH ₃, sarin, and mustard gas, realizing effective adsorption of them. The presence of Mo atom in the VS ₂lattice changes the electronic structure of VS ₂, also modifies its band gap and density of states. The interaction between the Mo-VS ₂structure and the target analytes depends strongly on the nature of the gas molecule. The binding energy values for NO ₂, NH ₃, mustard gas, and sarin on the Mo-VS ₂are significantly higher than those on the pristine VS ₂, indicating stronger interaction between the Mo-VS ₂structure and these gases. Our calculations show that the Mo atom in VS ₂changes its electrical resistance after being exposed to the gases, which can be used to distinguish different gases. Moreover, differences in charge redistribution within the Mo-VS ₂structure upon being exposed to different gases can be used to explain their differential gas-sensitivity. Our results can provide sufficient theoretical basis for experimental researchers to design and optimize the performances of sensors in practical applications.

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Authors and contacts

Corresponding author:Tang Chun-Mei,tcmnj@163.com

Funds:Project supported by the National Key Laboratory of Microstructure, Nanjing University, China (Grant No. M35036) and the Key Laboratory of Coastal Disaster and Protection, Hohai University, Ministry of Education of China (Grant No. 202214).

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Structure	Site	ΔE/eV	Structure	Site	ΔE/eV	Structure	Site	ΔE/eV
NH₃	a	0.000	HD	1	0.858	Sarin	1	1.021
	b	0.348		2	0.859		2	1.285
	c	0.369		3	0.000		3	0.974
	d	0.012		4	0.892		4	0.000
NO₂	a	0.000		a	0.902		a	3.163
	b	0.455		b	0.557		b	1.217
	c	0.354		c	1.552		c	0.128
	d	0.011		d	1.461		d	3.843

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structure	E_ad/eV	Q_molecule/$ e $	$ \tau /{\mathrm{s}} $	Q_Mo/$ e $
NH₃@Mo-VS₂	2.59	0.207	7.01×10³⁰	0.16
NH₃@VS₂	0.18	0.035	1.19×10^–10	—
NO₂@Mo-VS₂	2.86	–0.342	3.03×10³⁵	0.139
NO₂@VS₂	–0.06	–0.101	9.14×10^–15	—
HD@Mo-VS₂	2.19	0.302	1.15×10²⁴	–0.004
HD@VS₂	0.65	0.084	8.36×10^–4	—
sarlin@Mo-VS₂	1.95	0.205	1.06×10²⁰	0.292
sarlin@VS₂	0.50	–0.015	3.73×10^–5	—

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Vol. 73, Issue 1 - 2024-01-05

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