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

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

Description

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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Year of publication

2024

Authors

University of Jyväskylä

Kemian laitos

Aku Lempelto Orcid -palvelun logo - Creator, Contributor, Curator, Publisher

Karoliina Honkala Orcid -palvelun logo - Contributor, Curator

Minttu Kauppinen Orcid -palvelun logo - Contributor

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

Subject headings

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