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Unravelling The Mechanisms Of CO2 Hydrogenation To Methanol On Cu-based Catalysts Using First-principles Multiscale Modelling And Experiments

Matej Huš, Drejc Kopač, Neja Strah Štefančič, Damjan Lašič Jurković, Venkata D. B. C. Dasireddy, Blaž Likozar

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Multi-scale modelling of various copper-based catalysts showed how and why different catalysts perform in methanol synthesis via carbon dioxide hydrogenation.