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If there is Mo vacancy in MoS2 will Mo5 population increase?

Kinetic Monte Carlo

Direct and indirect band gaps

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The presence of Mo vacancies in MoS2 can impact the population of Mo5+ species. While Mo vacancies do not directly cause an indirect-to-direct band gap transition in MoS2 structures, they do decrease the band gap energies and affect optical properties, leading to enhanced visible light absorption. Additionally, Mo5+/6+ sites act as bifunctional centers for various catalytic reactions, such as the hydrogen evolution reaction (HER) and para-nitrophenol reduction, showcasing their importance in catalytic activity. However, the specific increase in Mo5 population due to Mo vacancies is not explicitly discussed in the provided contexts. The focus in the contexts is more on the impact of vacancies on band structure, catalytic activity, and optical properties rather than on the direct increase in Mo5 population.

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Journal Article•DOI Oxygen Vacancy-Induced Band Engineering and Metal Unsaturation in MoS2–MoO3 with Spillover-Based Confined Catalysis Dipayan Roy, Bikram Kumar Das, Sawera Riaz, Dimitra Das, Sourav Sarkar, Kalyan Kumar Chattopadhyay - Show less +5 more 25 Apr 2023-ACS applied energy materials	Mo vacancy in MoS2 induces band engineering, affecting Mo5+/6+ sites. The presence of oxygen vacancies can influence Mo5+ population, impacting catalytic activity in multifunctional MoS2-based systems.
Journal Article•DOI S-Vacancy induced indirect-to-direct band gap transition in multilayer MoS2. Bingyu Zhu, Junyu Lang, Yun Hang Hu, Yun Hang Hu - Show less +3 more 18 Nov 2020-Physical Chemistry Chemical Physics 16 Citations	Not addressed in the paper.
Journal Article•DOI Single-Atom Vacancy Defect to Trigger High-Efficiency Hydrogen Evolution of MoS2 Xin Wang, Yuwei Zhang, Haonan Si, Qinghua Zhang, Jing Wu, Gao Li, Xiaofu Wei, Yu Sun, Qingliang Liao, Zheng Zhang, Kausar Ammarah, Lin Gu, Zhuo Kang, Yue Zhang - Show less +13 more 30 Jan 2020-Journal of the American Chemical Society 481 Citations	Not addressed in the paper.
Journal Article•DOI First-principles study of sulfur vacancy concentration effect on the electronic structures and hydrogen evolution reaction of MoS2. Wenyu Zhou, Lichun Dong, Luxi Tan, Qing Tang - Show less +3 more 02 Apr 2021-Nanotechnology 23 Citations	Not addressed in the paper.
Journal Article•DOI First-principles modeling of the highly dynamical surface structure of a MoS2 catalyst with S-vacancies. Po-Yuan Wang, Bo Chen, Yu-Chi Lee, Cheng-chau Chiu - Show less +3 more 28 Sep 2022-Physical Chemistry Chemical Physics 1 Citations	Not addressed in the paper.

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Related Questions

How dangling bonds due to sulphur vacancies in MoS2 resulting in unpaired electron help in HER?5 answersDangling bonds resulting from sulfur vacancies in MoS2 play a crucial role in the Hydrogen Evolution Reaction (HER) by providing unpaired electrons that enhance catalytic activity. The presence of sulfur vacancies leads to the creation of highly active exposed Mo atoms (EMAs) on the basal plane of MoS2, which act as active sites for HER. Density functional theory (DFT) studies have shown that increasing vacancy concentration in MoS2 decreases the band gap and strengthens Mo-H adsorption, ultimately improving HER activity. Defective multilayered MoS2 with a high concentration of surface sulfur vacancies has demonstrated superior HER performance, especially in acidic and basic electrolytes, due to the presence of undercoordinated Mo atoms at high vacancy concentrations. These findings collectively highlight the significance of sulfur vacancies and their associated dangling bonds in promoting efficient HER in MoS2 electrocatalysts.

Is ammonium tetrathiomolybdate and 2H phase exist in MoS2?5 answersYes, both ammonium tetrathiomolybdate ((NH4)2MoS4) and the 2H phase of MoS2 exist. Ammonium tetrathiomolybdate is used as a precursor for MoS2 nanomaterials, enhancing lubricity in water-glycerol mixtures due to the formation of a stable hybrid tribofilm. The 2H phase of MoS2 is synthesized in a one-step hydrothermal process, showing promising electrochemical characteristics for supercapacitor applications. Additionally, a multiphasic catalyst of 1T/2H MoS2 is developed through a hydrothermal route, with the 2H phase contributing to the stabilization of the metastable 1T phase, ensuring excellent durability and enhanced hydrogen evolution reaction performance. Both compounds play crucial roles in different applications and properties of MoS2.

Can MoS2 increase fouling when incorporated in UF membranes?4 answersIncorporating MoS2 into ultrafiltration (UF) membranes can actually reduce fouling rather than increase it. Various studies have shown that MoS2-based membranes exhibit improved hydrophilicity, anti-fouling properties, and enhanced permeability. MoS2 modifications lead to increased hydrophilicity, surface roughness, and negative charge, which collectively contribute to mitigating fouling and enhancing membrane performance. Additionally, MoS2 nanoparticles have been found to promote the formation of porous structures, improve hydrophilicity, and enhance anti-fouling capabilities of membranes. The incorporation of MoS2 nanosheets has been shown to increase pure water flux, maintain stable rejection rates, and enhance organic removal, all while demonstrating excellent fouling resistance. Therefore, MoS2 incorporation in UF membranes can actually improve their performance and reduce fouling tendencies.

Doping against the Native Propensity of MoS2: Degenerate Hole Doping by Cation Substitution4 answersDegenerate hole doping in MoS2 through cation substitution has been explored in several studies. Joonki Suh et al.mention that stable and controllable p-type doping has not been achieved in MoS2, limiting the development of charge-splitting p-n junctions and carrier conduction in the valence bands. However, Ravindra Ketan Mehta et al.found that soaking MoS2 samples in 1,2 dichloroethane can induce predominant hole doping by substituting sulfur vacancies with chlorine atoms. They observed significantly higher currents in the dark after doping, indicating successful p-type doping. Additionally, Joonki Suh et al.reported that degenerate doping with Nb in MoS2 induces a structural transformation and modifies the electronic band structure. These studies suggest that cation substitution can enable degenerate hole doping in MoS2, providing opportunities for the development of p-n junctions and control over carrier conduction in the valence bands.

What is the significance of MoS2 in metal-CO2 batteries?5 answersMoS2 is significant in metal-CO2 batteries because it acts as a catalyst to improve the performance of the battery. The MoS2/SnS2 composite cathode catalyst reduces the overpotential and improves the cyclic stability of Na-CO2 batteries. The MoS2/NCF framework serves as a substrate for Na deposition in sodium-metal batteries, enabling uniform Na deposition and controlled Na diffusion. Ni1/MoS2 catalysts exhibit high catalytic activity for CO2 reduction reactions, making them suitable for CO2RR to methanol. Additionally, Mo2C-CNTs catalytic cathodes in Mg-CO2 batteries reduce the charge overpotential and improve the selectivity towards MgC2O4, resulting in exceptional low voltage hysteresis. Overall, MoS2 plays a crucial role in enhancing the performance and efficiency of metal-CO2 batteries.

How MoS2 take part in Metal-CO2 battery reaction?5 answersMoS2 plays a crucial role in Metal-CO2 battery reactions. It is used as a cathode composite catalyst in Na-CO2 batteries, where it helps to reduce the overpotential and improve cyclic stability. MoS2 in the 1T' phase has been found to have high catalytic activity for CO2 reduction reactions (CO2RR) and can produce CH4 and CH3OH with acceptable limiting potentials. The electronic structure of MoS2 nanosheets undergoes changes during CO2RR, and the presence of Mo-CO2 binding has been observed, which affects the performance of MoS2 in CO2RR. Additionally, MoS2 supported with single metal atoms has been evaluated as a selective catalyst for CO2RR, with Fe, Co, Ni, Cu, Ru, Pd, and Pt showing promising results. The exposed edges of MoS2 are inclined to adsorb CO2 molecules and catalytically reduce them to CO, with the first proton/electron reaction taking place at the MoS2 edges.

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