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2025 . Peer-reviewed

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Computational insight into the selectivity of γ-valerolactone hydrodeoxygenation over Rh(111) and Ru(0001)

Name: Computational insight into the selectivity of γ-valerolactone hydrodeoxygenation over Rh(111) and Ru(0001)
Keywords: biomass, valikoivuus, tiheysfunktionaaliteoria, selectivity, coverage, hydrodeoxygenation, laskennallinen kemia, hiilivedyt, microkinetic analysis, γ-valerolactone

appsOther research product01 Jan 2025 Finland English Publisher:Elsevier BV

Authors: Kauppinen, Minttu M.; Szlapa, Ewa N.; González, Escobedo José Luis; Puurunen, Riikka L.; Honkala, Karoliina;

Computational insight into the selectivity of γ-valerolactone hydrodeoxygenation over Rh(111) and Ru(0001)

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Abstract

The observed difference in the selectivity towards alkane, ketone, and alcohol hydrodeoxygenation products over Ru and Rh catalysts is explored using a combination of density functional theory and microkinetics. Using γ-valerolactone as a model compound, we investigate the reaction mechanism in order to identify selectivity determining species. The effect of the coadsorbed water molecule as well as the higher adsorbate surface coverage on reaction barriers and energies is explored as well. The performed calculations suggest that the desired alkane product is formed from a ketone intermediate on Ru, and through both ketone and alcohol on Rh, although the selectivity towars alkane on Rh is much lower than on Ru.

peerReviewed

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Finland

Related Organizations

University of Jyväskylä
Finland
University of Jyväskylä
Finland

Keywords

biomass, valikoivuus, tiheysfunktionaaliteoria, selectivity, coverage, hydrodeoxygenation, laskennallinen kemia, hiilivedyt, microkinetic analysis, γ-valerolactone, katalyytit, peittävyys, hydrocarbons, biomassa (teollisuus), density-functional theory

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