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From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=quantum mechanics/molecular mechanics.
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2001
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EngineeringMethanolActive SitesComputational ChemistryChemistryChemical ProcessesSpectra-structure CorrelationChemical EngineeringMaterials ScienceInorganic ChemistryP. SushkoPhysicsPhysical ChemistryCatalysisQuantum ChemistryHydrogenCatalytic ConversionCatalytic ProcessQm/mm=quantum Mechanics/molecular MechanicsNatural SciencesHeterogeneous CatalysisSingle-atom CatalystHybrid Qm/mm EmbeddingCatalyst Preparation
The structures and energetics of the key intermediates in the catalytic conversion of CO2 into methanol (shown in the figure) are investigated. The polarity of the catalytically relevant (000) surface of ZnO gives rise to vacant oxygen sites, which by trapping electrons can promote the reaction. The solid-state embedding method developed is particularly well-suited to studying chemical processes on such localized active sites.