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240717s2024 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27466
|2 doi
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|a eng
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|a Hossen, Jewel
|e verfasserin
|4 aut
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|a Theoretical study on the carbon nanomaterial-supported Pt complex electrocatalysts for efficient and selective chlorine evolution reaction
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 10.10.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 Wiley Periodicals LLC.
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|a Chlorine is an important chemical which has long been produced in chlor-alkali process using dimensionally stable anodes (DSA). However, some serious drawbacks of DSA inspire the development of alternative anodes for chlorine evolution reaction (CER). In this study, we focused on the graphene- and carbon nanotube-supported platinum tetra-phenyl porphyrins as electrocatalysts for CER, which have been theoretically investigated based on density functional theory. Our results reveal that the supported substrates possess potential CER electrocatalytic activity with very low thermodynamic overpotentials (0.012-0.028 V) via Cl* pathway instead of ClO*. The electronic structures analyses showed that electron transfer from the support to the adsorbed chlorine via the Pt center leads to strong Pt-Cl interactions. Furthermore, the supported electrocatalysts exhibited excellent selectivity toward CER because of high overpotentials and reaction barriers of oxygen evolution process. Therefore, our results may pave the way for designing CER electrocatalyst utilizing emerging carbon nanomaterials
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|a Journal Article
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|a carbon nanomaterials
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| 650 |
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|a chlorine evolution reaction
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| 650 |
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4 |
|a density functional theory
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| 650 |
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4 |
|a electrocatalyst
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| 650 |
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4 |
|a platinum complex
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| 700 |
1 |
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|a Nakatani, Naoki
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 31 vom: 05. Dez., Seite 2602-2611
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:45
|g year:2024
|g number:31
|g day:05
|g month:12
|g pages:2602-2611
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.27466
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