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Lignin Intermediate...
Lignin Intermediates on Palladium : Insights into Keto-Enol Tautomerization from Theoretical Modelling
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- Meier de Andrade, Ageo, 1990- (författare)
- Uppsala universitet,Strukturkemi
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- Srifa, Pemikar (författare)
- Uppsala universitet,Institutionen för kemi - BMC
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- Broqvist, Peter (författare)
- Uppsala universitet,Strukturkemi
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- Hermansson, Kersti, Professor (författare)
- Uppsala universitet,Strukturkemi
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(creator_code:org_t)
- 2020-11-24
- 2020
- Engelska.
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Ingår i: ChemSusChem. - : John Wiley & Sons. - 1864-5631 .- 1864-564X. ; 13:24, s. 6574-6581
- Relaterad länk:
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- It has been suggested in the literature that keto-to-enol tautomerization plays a vital role for lignin fragmentation under mild conditions. On the other hand, previous modelling has shown that the adsorbed keto form is more stable than enol on the Pd(111) catalyst. The current density functional theory study of lignin model molecules shows that, in the gas-phase, keto is more stable than enol, but on the Pd surface, we find enol conformers that are at least as stable as keto. This supports the experimental result that the favourable reaction pathway for lignin depolymerization involves keto-enol tautomerization. An energy decomposition analysis gives insights concerning the origin of the fine energy balance between the keto and enol forms, where the moleculeâsurface interaction (â7â
eV) and the molecular strain energy (+3â
eV) are the main contributors to the adsorption energy.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- density functional theory
- energy decomposition
- heterogeneous catalysis
- keto-enol tautomerism
- lignin depolymerization.
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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