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Accompanying DFT data by Vidal A., Díaz E. and Comas-Vives A., of the publication called 'Engineering the Cu0–Cu+–Mo2CTx (MXene) Interface to Drive the Rate of CO2 Hydrogenation to Methanol'. Included structures are: - Optimized geometries of minimums and transition states for CO2 and RWGS mechanism (Fig. 4) - Vidal A. - DFT calculations (adsorption tests, Bader, frequences and Models) of Catalyst Model System (Fig. 2 and Supplementary Fig. 36-38-39) - Díaz E.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-100

No other publication derived

View as
    • ROOT
      • CO2
      • Model_System
        • Adsorptions
          • CO
          • H
        • Bader
        • Frequences
          • BEEF_vdW
          • PBE0
        • Models
      • RWGS
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