Solvation

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-312

This dataset derived results are published in:

Manuscript title: Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode

Journal: Catal. Sci. Technol.

DOI: 10.1039/D3CY01333B

View as
    • ROOT
      • Explicit_Solvation_Phase
        • CH2N
        • CH2NH
        • CH2NH2
        • CH3
        • CH3+NH3
        • CH3NH2
        • CH3NH3
        • CH4
        • CH4+NH3
        • CHNH
        • HCN
        • TS_calculations
          • CHNH_CH2N
          • HCN_CH2N
          • HCN_CHNH
        • Water_Layer
          • H_down
            • Protonated
          • H_up
            • Protonated
      • Implicit_Solvation_Phase
        • CH2NH
        • CH2NH2
        • CH3
        • CH3+NH3
        • CH3NH2
        • CH3NH3
        • CH4
        • CH4+NH3
        • CHNH
        • HCN
      • Vacuum_Phase
        • CH2NH
        • CH2NH2
        • CH3
        • CH3+NH3
        • CH3NH2
        • CH3NH3
        • CH4
        • CH4+NH3
        • CHNH
        • HCN