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. 2022 Sep 13;12(40):25992-26010.
doi: 10.1039/d2ra04028j. eCollection 2022 Sep 12.

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2 for NH3 gas detection

Terkumbur E Gber  1   2 , Hitler Louis  1   3 , Aniekan E Owen  1   3 , Benjamin E Etinwa  1   2 , Innocent Benjamin  2 , Fredrick C Asogwa  1   2 , Muyiwa M Orosun  4 , Ededet A Eno  1   2
Affiliations

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2 for NH3 gas detection

Terkumbur E Gber et al. RSC Adv. .

Retraction in

Abstract

2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), and silicon (Si@MoS2-QD) surfaces have been theoretically investigated using density functional theory (DFT) computation to understand their mechanistic sensing ability, such as conductivity, selectivity, and sensitivity toward NH3 gas. The results from electronic properties showed that P@MoS2-QD had the lowest energy gap, which indicated an increase in electrical conductivity and better adsorption behavior. By carrying out comparative adsorption studies using m062-X, ωB97XD, B3LYP, and PBE0 methods at the 6-311G++(d,p) level of theory, the most negative values were observed from ωB97XD for the P@MoS2-QD surface, signifying the preferred chemisorption surface for NH3 detection. The mechanistic studies provided in this study also indicate that the P@MoS2-QD dopant is a promising sensing material for monitoring ammonia gas in the real world. We hope this research work will provide informative knowledge for experimental researchers to realize the potential of MoS2 dopants, specifically the P@MoS2-QD surface, as a promising candidate for sensors to detect gas.

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Conflict of interest statement

All authors declare zero financial or inter-personal conflict of interest that could have influenced the research work or results reported in this research paper.

Figures

Fig. 1
Fig. 1. Optimized structures of MoS2 monolayer and its doped (B, N, P, and Si) surface showing the different bond lengths between the doped metal and the surrounding atoms estimated with the DFT/ωB97XD/6-311++G (d,p) basis set.
Fig. 2
Fig. 2. Optimized structures of MoS2 monolayer and its doped atoms (B, N, P, and Si) interacting with a molecule of NH3 gas, indicating the different bond lengths surrounding the doped metals estimated with the DFT/ωB97XD/6-311++G(d,p) basis set.
Fig. 3
Fig. 3. Pictorial display of HOMO–LUMO analysis.
Fig. 4
Fig. 4. Density of states (DOS) plots for B@MoS2-NH3, N@MoS2-NH3, P@MoS2-NH3Si@MoS2-NH3 and MoS2-NH3 calculated at the ωB97XD/6-311G++(d,p) level of theory.
Fig. 5
Fig. 5. Pictorial representation of the analysis of noncovalent interaction.
Fig. 6
Fig. 6. Density of states (DOS) plots for B@MoS2-NH3, N@MoS2-NH3, P@MoS2-NH3Si@MoS2-NH3 and MoS and MoS2–NH3 obtained from a multifunctional wave function analyzer.
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