Computational insight into the selectivity of γ-valerolactone hydrodeoxygenation over Rh(111) and Ru(0001)
Kauppinen, M. M., Szlapa, E. N., González, E. J. L., Puurunen, R. L., & Honkala, K. (2025). Computational insight into the selectivity of γ-valerolactone hydrodeoxygenation over Rh(111) and Ru(0001). Surface Science, 751, Article 122624. https://doi.org/10.1016/j.susc.2024.122624
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2025Copyright
© 2024 The Authors. Published by Elsevier B.V.
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.
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Academy Programme, AoFAdditional information about funding
The computational work was funded by Research Council of Finland (307623) and University of Jyväskylä. The electronic structure calculations were made possible by the computational resources provided by the CSC — IT Center for Science, Espoo, Finland (https://www.csc.fi/en/) and FGCI. The experiments on which this work is based (Supporting Information) were funded by Neste Corporation. J. L. G. E ...
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