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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
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