Dataset for: Exploring CO2 Hydrogenation to Methanol at a Cu/Zn–ZrO2 Interface via DFT Calculations

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Dataset for: Exploring CO2 Hydrogenation to Methanol at a Cu/Zn–ZrO2 Interface via DFT Calculations

Description

XYZ-format structures for the intermediates and transition states described in "Exploring CO2 Hydrogenation to Methanol at a Cu/Zn–ZrO2 Interface via DFT Calculations".
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Year of publication

2023

Authors

University of Jyväskylä

Kemian laitos

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

Lars Gell Orcid -palvelun logo - Creator, Contributor

Toni Kiljunen - Creator, Contributor

Karoliina Honkala Orcid -palvelun logo - Curator, Contributor

Other information

Fields of science

Chemical sciences

Language

English

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

density functional theory, DFT, CO2 activation, CO2 conversion, Cu/ZrO2, heterogeneous catalysis, metal-oxide interface
Dataset for: Exploring CO2 Hydrogenation to Methanol at a Cu/Zn–ZrO2 Interface via DFT Calculations - Research.fi