Please use this identifier to cite or link to this item: https://dspace.iiti.ac.in/handle/123456789/16436
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dc.contributor.authorUpadhyay, Shrish Nathen_US
dc.contributor.authorKumar, Vikasen_US
dc.contributor.authorSharma, Naveenen_US
dc.contributor.authorPakhira, Srimantaen_US
dc.date.accessioned2025-07-09T13:48:02Z-
dc.date.available2025-07-09T13:48:02Z-
dc.date.issued2025-
dc.identifier.citationUpadhyay, S. N., Kumar, V., Sharma, N., & Pakhira, S. (2025). Enhanced Catalytic Performance of Vanadium-Doped MoS2 as a Multifunctional Electrocatalyst toward ORR, OER, and HER Applications. ACS Applied Energy Materials. https://doi.org/10.1021/acsaem.5c00257en_US
dc.identifier.issn2574-0962-
dc.identifier.otherEID(2-s2.0-105008396250)-
dc.identifier.urihttps://dx.doi.org/10.1021/acsaem.5c00257-
dc.identifier.urihttps://dspace.iiti.ac.in:8080/jspui/handle/123456789/16436-
dc.description.abstractThe development of efficient and multifunctional electrocatalysts is crucial for advancing catalytic applications, including the oxygen reduction reaction (ORR), the oxygen evolution reaction (OER), and the hydrogen evolution reaction (HER). These three reactions are among the most crucial electrochemical processes, playing a central role in various energy conversion and storage systems, such as fuel cells, water electrolyzers, and metal-air batteries. In this work, we study the structural, electronic, and catalytic properties of vanadium(V)-doped monolayer MoS2 (V-MoS2) using density functional theory (DFT). Our findings show that V-MoS2 exhibits considerably improved catalytic performance compared to pristine MoS2. V doping decreases the electronic band gap from 2.56 to 0 eV and transitions MoS2 to a conducting phase capable of readily facilitating the transfer of electrons. Both ORR and OER analyses exhibit favorable chemical reaction pathways and lower Gibbs free energy changes, demonstrating high catalytic activity. In terms of the HER, V-MoS2 shows near-optimal Gibbs free energy values for hydrogen adsorption, supporting its ability to efficiently provide hydrogen evolution catalysis. This study not only provides V-MoS2 as a multifunctional electrocatalyst but also increases understanding of its operation from structure to function and realizes its usefulness in future development. The present research work provides an insight into the evolution of 2D TMD-based multifunctional electrocatalysts toward HER, ORR, and OER and also a deep understanding of the nature of active sites. © 2025 American Chemical Society.en_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.sourceACS Applied Energy Materialsen_US
dc.subjectDFTen_US
dc.subjectelectrocatalystsen_US
dc.subjectGibbs free energyen_US
dc.subjectHERen_US
dc.subjectOERen_US
dc.subjectORRen_US
dc.subjectTMDen_US
dc.titleEnhanced Catalytic Performance of Vanadium-Doped MoS2 as a Multifunctional Electrocatalyst toward ORR, OER, and HER Applicationsen_US
dc.typeJournal Articleen_US
Appears in Collections:Department of Physics

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