Work

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

Year: 2024

Type: article

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 towards alkane on Rh is much lower than on Ru.

Source: Surface Science

DOI: 10.1016/j.susc.2024.122624

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

Institutions: University of Jyväskylä, Aalto University

Language: English

Topic: Catalytic Processes in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,240