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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.3c02166
|2 doi
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|a pubmed24n1226.xml
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|a (DE-627)NLM365061107
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|a (NLM)38014914
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Upadhyay, Shrish Nath
|e verfasserin
|4 aut
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|a Illuminating the Role of Mo Defective 2D Monolayer MoTe2 toward Highly Efficient Electrocatalytic O2 Reduction Reaction
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|c 2023
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 12.12.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a 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
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|a Journal Article
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|a Halba, Dikeshwar
|e verfasserin
|4 aut
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|a Yadav, Lokesh
|e verfasserin
|4 aut
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| 700 |
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|a Pakhira, Srimanta
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 39(2023), 49 vom: 12. Dez., Seite 17700-17712
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
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|g volume:39
|g year:2023
|g number:49
|g day:12
|g month:12
|g pages:17700-17712
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|u http://dx.doi.org/10.1021/acs.langmuir.3c02166
|3 Volltext
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|d 39
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|h 17700-17712
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