Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2

Szary, Maciej J.; Ba̧belek, Jakub A.; Florjan, Dominik M.

doi:10.1016/j.susc.2022.122093

Cited by 9 publications

(7 citation statements)

References 76 publications

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“…This, on the other hand, may affect the charge availability on the surfaces of the sheets. Charge accumulation in the dopants has already been linked to the enhanced adsorption interaction in doped TMDs . Therefore, similar effects may characterize the pristine sheets.…”

Section: Resultsmentioning

confidence: 84%

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Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO₂ on MoS₂, MoSe₂, and MoTe₂ Transition Metal Dichalcogenides

Szary,

Radomski

2023

J. Phys. Chem. C

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The demand for efficient gas sensors has fueled research into novel materials such as transition-metal dichalcogenide (TMD) compounds. TMDs such as MoS 2 , MoSe 2 , and MoTe 2 have shown promise in detecting NO 2 . However, it remains uncertain which one is best suited for this purpose. Consequently, this study employs computational methods to investigate the adsorption of NO 2 on monolayers of MoS 2 , MoSe 2 , and MoTe 2 . The results show that MoTe 2 exhibits the strongest interaction with the highest charge transfer, suggesting its potential for superior NO 2 detection compared to MoSe 2 and MoS 2 . The sheets share the same type of outward-projecting orbitals, and thus, they also share the principal mode of charge projection. However, the bonding within the sheet influences the accumulation of charge within it, which in turn impacts the availability of electrons on its surface. Subsequently, the mechanism of charge transfer between the TMDs and NO 2 remains the same, but more available charge results in an enhanced adsorption interaction. The described mechanism is likely to affect the adsorption of other acceptor-type molecules (e.g., CO 2 , SO 2 , H 2 S, or BF 3 ) and also be behind differences in charge transfer observed among group VI compounds (e.g., MoS 2 and WS 2 ).

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Section: Resultsmentioning

confidence: 84%

“…Charge accumulation in the dopants has already been linked to the enhanced adsorption interaction in doped TMDs. 65 Therefore, similar effects may characterize the pristine sheets.…”

Section: ■ Computational Detailsmentioning

confidence: 90%

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO₂ on MoS₂, MoSe₂, and MoTe₂ Transition Metal Dichalcogenides

Szary,

Radomski

2023

J. Phys. Chem. C

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“…Doping transition metals can effectively improve the sensitivity of gas-sensing materials, introducing more chemically active sites. In addition, selecting appropriate transition metals for doping will change the material's bulk resistance and amplify the material's resistance change during the gas adsorption process, thereby improving the sensor's sensitivity (Szary et al, 2022a). The mechanism of the MoTe 2 gas sensor is inseparable from the charge transfer between the adsorbed gas and the gas-sensing material (Agrawal et al, 2021).…”

Section: Additive Dopingmentioning

confidence: 99%

Research status of gas sensing performance of MoTe2-based gas sensors: A mini review

2022

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Transition metal dichalcogenides (TMDs) have been widely explored for their excellent gas sensing properties, especially high sensitivity and stability at room temperature. MoTe2 exhibits good sensitivity and selectivity to some nitrogen-containing gases (i.e., NO2, NH3) and has received extensive attention in gas sensing. In addition, increasingly complex production environments place demands on high-quality gas sensors. Therefore, worldwide efforts are devoted to designing and manufacturing MoTe2-based gas sensors with faster response and recovery speed. This paper summarizes the research progress of MoTe2-based gas sensing, focuses on the practical measures to improve the response and recovery speed of MoTe2-based sensors, and discusses the mechanism. This provides guidance for exploring higher performance MoTe2 sensors.

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“…In the case of MoTe 2 , its most stable phase, the 2H phase, is a semiconductor in bulk, but metallic edge states arise upon formation of nanostructures. 26,27 The pristine 2H-MoTe 2 edges are assumed to be the active sites for catalysis, 28−30 while defects are required to activate the basal plane of 2H-MoTe 2 , 31,32 and the high acidic HER activity of MoTe 2 is associated with the basal plane anion vacancies. 33 Based on these findings, we expect that pristine 2H-MoTe 2 edges will exhibit high CO2RR activity and suppress HER in alkaline electrolytes.…”

Section: ■ Introductionmentioning

confidence: 99%

Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe₂ Edges

Pedersen,

Melander,

Bligaard

et al. 2023

J. Phys. Chem. C

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MoTe 2 has been experimentally and theoretically identified as a promising cathode candidate for electrocatalytic CO 2 reduction (CO2RR). A full understanding of its reactivity requires special consideration of the reaction kinetics, but this is challenging due to the varying electrode potential in the canonical density functional theory (DFT), which calls for grand canonical, constant potential methods. Here, the full reaction pathways for the CO2RR to CO and the competing hydrogen evolution reaction (HER) are investigated on a MoTe 2 edge in an alkaline medium using a grand canonical ensemble DFT approach with a hybrid solvent model to understand the explicit effect of the applied potential. Our results show that the barrier of the first CO2RR step, the CO 2 adsorption, is lower than the first HER step, the Volmer step, which implies that the CO2RR is favored. We also find that at more negative potentials, the first CO2RR steps become more favorable, whereas CO desorption becomes less favorable, indicating that further CO reduction is expected instead of CO desorption. However, the potential of the Volmer step depends more strongly on the potential than CO 2 adsorption, making HER more favorable at more negative potentials. Overall, our study identified edge-rich MoTe 2 nanoribbons as possible catalysts for alkaline CO2RR.

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Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2

Cited by 9 publications

References 76 publications

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO₂ on MoS₂, MoSe₂, and MoTe₂ Transition Metal Dichalcogenides

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO₂ on MoS₂, MoSe₂, and MoTe₂ Transition Metal Dichalcogenides

Research status of gas sensing performance of MoTe2-based gas sensors: A mini review

Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe₂ Edges

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Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2

Cited by 9 publications

References 76 publications

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO2 on MoS2, MoSe2, and MoTe2 Transition Metal Dichalcogenides

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO2 on MoS2, MoSe2, and MoTe2 Transition Metal Dichalcogenides

Research status of gas sensing performance of MoTe2-based gas sensors: A mini review

Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe2 Edges

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Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO₂ on MoS₂, MoSe₂, and MoTe₂ Transition Metal Dichalcogenides

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO₂ on MoS₂, MoSe₂, and MoTe₂ Transition Metal Dichalcogenides

Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe₂ Edges