Data set for: Computational Insight into the Selectivity of $\gamma$-valerolactone Hydrodeoxygenation over Rh($111$) and Ru($0001$)

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Data set for: Computational Insight into the Selectivity of $\gamma$-valerolactone Hydrodeoxygenation over Rh($111$) and Ru($0001$)

Description

XYZ-format structures for adsorbed species and transition state structures as described in the article "Computational Insight into the Selectivity of $\gamma$-valerolactone Hydrodeoxygenation over Rh($111$) and Ru($0001$)"
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Year of publication

2024

Authors

University of Jyväskylä

Ewa N. Szlapa - Contributor

Karoliina Honkala - Contributor

Minttu Maria Kauppinen - Creator, Publisher

Other information

Fields of science

Chemical sciences

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

density functional theory, computational chemistry, DFT, heterogeneous catalysis, Biomass, geometry, hydrodeoxygenation, metal slab, Rh(111), Ru(0001)