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

Beskrivning

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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Publiceringsår

2024

Typ av data

Upphovspersoner

Jyväskylä universitet

Ewa N. Szlapa - Medarbetare

Karoliina Honkala - Medarbetare

Minttu Maria Kauppinen - Upphovsperson, Utgivare

Projekt

Övriga uppgifter

Vetenskapsområden

Kemi

Språk

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Öppet

Licens

Creative Commons Attribution 4.0 International (CC BY 4.0)

Nyckelord

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