Dataset for: Computational exploration of sub-nano Zn and Cu species on Cu/ZrO2: Implications for Methanol synthesis.

Beskrivning

XYZ-format structures for the CuxZnyOz species as well as adsorbed CO2 structures as described in "Computational exploration of sub-nano Zn and Cu species on Cu/\ce{ZrO2}: Implications for Methanol synthesis."

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Publiceringsår

2024

Typ av data

Upphovspersoner

Jyväskylä universitet

Kemian laitos

Aku Lempelto - Upphovsperson, Medarbetare, Kurator, Utgivare

Karoliina Honkala - Medarbetare, Kurator

Minttu Kauppinen - Medarbetare

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, CO2 activation, heterogeneous catalysis, metal-oxide, ZnO