Recent advancements of two-dimensional transition metal dichalcogenides and their applications in electrocatalysis and energy storage

Upadhyay, Shrish Nath; Satrughna, Jena Akash Kumar; Pakhira, Srimanta

doi:10.1007/s42247-021-00241-2

Cited by 39 publications

(21 citation statements)

References 104 publications

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“…It is well-known that spin–orbit coupling (SOC) is large in the valence band of MoS 2 monolayer 70 , 71 , thus it may affect the SBH. To verify the effect of SOP on the SBH, we carried out DFT calculation with SOC for the defect-free and defective 4 × 4 × 4 and 5 × 5 × 4 samples in which S monovacancy, VB, and Mo S antisite defect, ASB, located at the bottom sublayer of MoS 2 monolayer were considered.…”

Section: Computational Modelmentioning

confidence: 99%

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 heterojunction: a first-principles study

Sorkin

Zhou

et al. 2022

Sci Rep

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Using DFT calculations, we investigate the effects of the type, location, and density of point defects in monolayer MoS2 on electronic structures and Schottky barrier heights (SBH) of Au/MoS2 heterojunction. Three types of point defects in monolayer MoS2, that is, S monovacancy, S divacancy and MoS (Mo substitution at S site) antisite defects, are considered. The following findings are revealed: (1) The SBH for the monolayer MoS2 with these defects is universally higher than that for its defect-free counterpart. (2) S divacancy and MoS antisite defects increase the SBH to a larger extent than S monovacancy. (3) A defect located in the inner sublayer of MoS2, which is adjacent to Au substrate, increases the SBH to a larger extent than that in the outer sublayer of MoS2. (4) An increase in defect density increases the SBH. These findings indicate a large variation of SBH with the defect type, location, and concentration. We also compare our results with previously experimentally measured SBH for Au/MoS2 contact and postulate possible reasons for the large differences among existing experimental measurements and between experimental measurements and theoretical predictions. The findings and insights revealed here may provide practical guidelines for modulation and optimization of SBH in Au/MoS2 and similar heterojunctions via defect engineering.

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Section: Computational Modelmentioning

confidence: 99%

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 heterojunction: a first-principles study

Sorkin

Zhou

et al. 2022

Sci Rep

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“…F I G U R E 9 Hydrogen Adsorption on different types of defected graphene Reference [25] TMDs are normally formed layered structures with TMs sandwiched in between the layers of chalcogen atoms. [30] These individual layers are held together by weak van der Waal force. TMDs are classified as octahedral, defect structures, and trigonal prismatic depending upon the arrangements of atoms.…”

Section: Transition Metal Dichalcogenidesmentioning

confidence: 99%

“…Reference [30] Increase in the requirement of clean and renewable energy source, scientific community are moving toward the other 2D material like TMDs. The single layer of 2D TMDs is served as catalysts for the HERs due to owing low cost and excellent electrochemical stability particularly MOS 2 , WS 2 , MoSe 2 , and W x Mo 1Àx S 2 most frequently used material.…”

Section: Application Of Tmds In Various Fieldsmentioning

confidence: 99%

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Fatima

Soomro

Rafique

et al. 2022

J Chinese Chemical Soc

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Currently, hydrogen (H) is considered as a promising source of energy for future demands. Although, significant work is dedicated to the H production, but its storage is still a substantial challenge. Through this review report, it can be postulated that chemical storage is a suitable technique as compared to physical storage, since in physical storage, it requires higher temperature and pressure for hydrogen storage, whereas smaller amount of temperature and pressure is needed during the chemical process. Furthermore, a detailed review was carried out for hydrogen storage on graphene systems, apart from graphene few novel 2D systems were also studied regarding their application in hydrogen storage. Through detailed survey, it was observed that boron as a surface activating agent for various 2D sheets provides significant H wt% as compared to other impurity atoms used for various 2D sheets. Hence, it can be postulated that boron-doped systems can be good hydrogen storage agents. Further, transition metal dichalcogenides (TMDCs) sheets are rarely used as host sheets for H storage, whereas TM impurities are considered for 2D sheets activation. In addition to above, the advantages and disadvantages of the different 2D systems for hydrogen storage are discussed and compared in a detailed manner.

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“…HER is a two-step electrochemical process which takes place on the different electrodes′ surface, which mainly consists of two successive processes: hydrogen adsorption and the subsequent desorption of H ads to form a H 2 molecule. The hydrogen adsorption is an electron transferred to a proton after the dissociation of water to form H ads at the active center of the electrocatalyst/catalyst, named as the Volmer process normalH + + normale − → normalH normala normald normals .25em ( V o l m e r r e a c t i o n s t e p ) …”

Section: Calculation Detailsmentioning

confidence: 99%

“…The second step, desorption of H 2 molecule, will be carried out in two pathways: Heyrovsky reaction step (the H ads combines with a H + and another transferred electron, subsequently H 2 molecule is formed) and Tafel reaction step (two H ads combine and generate H 2 molecule) after the Volmer reaction normalH normala normald normals + normalH + ( a q ) + normale − → normalH 2 ( g ) .25em ( H e y r o v s k y r e a c t i o n s t e p ) normalH normala normald normals + normalH normala normald normals → normalH 2 ( g ) .25em ( T a f e l r e a c t i o n s t e p ) …”

Section: Calculation Detailsmentioning

confidence: 99%

Hydrogen Atom Adsorption-Induced Spin Reversal and Vacancies Boosting Hydrogen Evolution Reaction in Defective H-VS₂ Monolayers

Guo

Jiang

et al. 2022

J. Phys. Chem. C

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Spin reversal induced by adsorbates will cause intersite communication between the active and adjacent sites, which modulates the exchange coupling strength and spin alignment direction of adjacent atoms. Here, spin reversal induced by H adsorption and hydrogen evolution reaction (HER) performance of defective H-VS2 are studied by density-functional theory. The spin of V/S atoms around double S vacancies on different atomic layers (V2S) exhibits continuous reversals with H adsorption, which reverses once for S atoms around single V vacancy (VV). Moreover, the adsorption energies of the second H atom decreased in V2S- and VV-modified H-VS2 systems. Additionally, V2S and VV can activate the inert basal plane of H-VS2, and the increased antibonding filling and p-band center in H-VS2 with VV will weaken the interaction between S–H atoms and promote the desorption of H2, which causes lower Gibbs free energy in H-VS2 with VV than V2S and the pure H-VS2 monolayer.

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Recent advancements of two-dimensional transition metal dichalcogenides and their applications in electrocatalysis and energy storage

Cited by 39 publications

References 104 publications

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 heterojunction: a first-principles study

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 heterojunction: a first-principles study

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Hydrogen Atom Adsorption-Induced Spin Reversal and Vacancies Boosting Hydrogen Evolution Reaction in Defective H-VS₂ Monolayers

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Recent advancements of two-dimensional transition metal dichalcogenides and their applications in electrocatalysis and energy storage

Cited by 39 publications

References 104 publications

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 heterojunction: a first-principles study

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 heterojunction: a first-principles study

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Hydrogen Atom Adsorption-Induced Spin Reversal and Vacancies Boosting Hydrogen Evolution Reaction in Defective H-VS2 Monolayers

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Product

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Hydrogen Atom Adsorption-Induced Spin Reversal and Vacancies Boosting Hydrogen Evolution Reaction in Defective H-VS₂ Monolayers