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240403s2024 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27355
|2 doi
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|a eng
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|a Arjunan, Subash
|e verfasserin
|4 aut
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|a Investigating the interplay between charge transfer and CO2 insertion in the adsorption of a NiFe catalyst for CO2 electroreduction on a graphite support through DFT computational approaches
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|c 2024
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|a Text
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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 03.06.2024
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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 This article describes a density functional theory (DFT) study to explore a bio-inspired NiFe complex known for its experimental activity in electro-reducing CO2 to CH4 when adsorbed on graphite. The coordination properties of the complex are investigated in isolated form and when physisorbed on a graphene surface. A comparative analysis of DFT approaches for surface modeling is conducted, utilizing either a finite graphene flake or a periodic carbon surface. Results reveal that the finite model effectively preserves all crucial properties. By examining predicted structures arising from CO2 insertion within the mono-reduced NiFe species, whether isolated or adsorbed on the graphene flake, a potential species for subsequent electro-reduction steps is proposed. Notably, the DFT study highlights two positive effects of complex adsorption: facile electron transfers between graphene and the complex, finely regulated by the complex state, and a lowering of the thermodynamic demand for CO2 insertion
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|a Journal Article
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|a CO2 reduction
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|a DFT
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|a NiFe catalyst
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| 650 |
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|a graphene surface
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|a Sims, Joshua M
|e verfasserin
|4 aut
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1 |
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|a Duboc, Carole
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Maldivi, Pascale
|e verfasserin
|4 aut
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|a Milet, Anne
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 19 vom: 15. Juli, Seite 1690-1696
|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:19
|g day:15
|g month:07
|g pages:1690-1696
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|u http://dx.doi.org/10.1002/jcc.27355
|3 Volltext
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