Please use this identifier to cite or link to this item:
https://dspace.iiti.ac.in/handle/123456789/13052
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Upadhyay, Shrish Nath | en_US |
dc.contributor.author | Halba, Dikeshwar | en_US |
dc.contributor.author | Yadav, Lokesh | en_US |
dc.contributor.author | Pakhira, Srimanta | en_US |
dc.date.accessioned | 2024-01-09T06:33:36Z | - |
dc.date.available | 2024-01-09T06:33:36Z | - |
dc.date.issued | 2023 | - |
dc.identifier.citation | Upadhyay, 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.3c02166 | en_US |
dc.identifier.issn | 0743-7463 | - |
dc.identifier.other | EID(2-s2.0-85179605426) | - |
dc.identifier.uri | https://doi.org/10.1021/acs.langmuir.3c02166 | - |
dc.identifier.uri | https://dspace.iiti.ac.in/handle/123456789/13052 | - |
dc.description.abstract | The 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 Society | en_US |
dc.language.iso | en | en_US |
dc.publisher | American Chemical Society | en_US |
dc.source | Langmuir | en_US |
dc.title | Illuminating the Role of Mo Defective 2D Monolayer MoTe2 toward Highly Efficient Electrocatalytic O2 Reduction Reaction | en_US |
dc.type | Journal Article | en_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: