Please use this identifier to cite or link to this item: https://dspace.iiti.ac.in/handle/123456789/13052
Full metadata record
DC FieldValueLanguage
dc.contributor.authorUpadhyay, Shrish Nathen_US
dc.contributor.authorHalba, Dikeshwaren_US
dc.contributor.authorYadav, Lokeshen_US
dc.contributor.authorPakhira, Srimantaen_US
dc.date.accessioned2024-01-09T06:33:36Z-
dc.date.available2024-01-09T06:33:36Z-
dc.date.issued2023-
dc.identifier.citationUpadhyay, S. N., Halba, D., Yadav, L., & Pakhira, S. (2023). Illuminating the Role of Mo Defective 2D Monolayer MoTe2 toward Highly Efficient Electrocatalytic O2 Reduction Reaction. Langmuir. Scopus. https://doi.org/10.1021/acs.langmuir.3c02166en_US
dc.identifier.issn0743-7463-
dc.identifier.otherEID(2-s2.0-85179605426)-
dc.identifier.urihttps://doi.org/10.1021/acs.langmuir.3c02166-
dc.identifier.urihttps://dspace.iiti.ac.in/handle/123456789/13052-
dc.description.abstractThe fuel cell is one of the solutions to current energy problems as it comes under green and renewable energy technology. The primary limitation of a fuel cell lies in the relatively slow rate of oxygen reduction reactions (ORR) that take place on the cathode, and this is an all-important reaction. An efficient electrocatalyst provides the advancement of green energy-based fuel cell technology, and it can speed up the ORR process. The present work provides the study of non-noble metal-based electrocatalyst for ORR. We have computationally designed a 3 × 3 supercell model of metal defective (Mo-defective) MoTe2 transition metal dichalcogenide (TMD) material to study its electrocatalytic activity toward ORR. This work provides a comprehensive analysis of all reaction intermediates that play a role in ORR on the surfaces of metal-deficient MoTe2. The first-principles-based dispersion-corrected density functional theory (in short DFT-D) method was implemented to analyze the reaction-free energies (ΔG) for each ORR reaction step. The present study indicates that the ORR on the surface of metal-defective MoTe2 follows the 4e- transfer mechanism. This study suggests that the 2D Mo-defective MoTe2 TMD has the potential to be an effective ORR electrocatalyst in fuel cells. © 2023 American Chemical Societyen_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.sourceLangmuiren_US
dc.titleIlluminating the Role of Mo Defective 2D Monolayer MoTe2 toward Highly Efficient Electrocatalytic O2 Reduction Reactionen_US
dc.typeJournal Articleen_US
Appears in Collections:Department of Metallurgical Engineering and Materials Sciences
Department of Physics

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Altmetric Badge: