Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-94

This dataset derived results are published in:

Manuscript title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation

Journal: ChemCatChem

DOI: 10.1002/cctc.201801430R2

View as
    • ROOT
      • bulk_opt
      • gas
      • ni111
        • c2h2
        • c2h4
        • c2h6
        • ch3
        • h
        • ts_calculation
      • ni3p1_ni2p
        • c2h2
        • c2h4
        • c2h6
        • ch3
        • h2
        • ts_calculation
      • ni3p2_ni2p
        • c2h2
        • c2h4
        • c2h6
        • ch3
        • h2
        • methyl_but_ol
        • ts_c2h2
        • ts_methyl_but_ol
      • ni4p3_ni5p4
        • c2h2
        • c2h4
        • c2h6
        • ch3
        • h2
        • methyl_but_ol
        • ts_c2h2_PP_site
        • ts_c2h2_P_Ni_site
        • ts_methyl_but_ol_P_Ni_site
        • ts_methyl_but_ol_P_P_site
      • slabs
        • islanding
          • ni3p1
          • ni3p2
          • ni5p4
        • segregation
          • ni3p1
          • ni3p2
          • ni5p4
        • slabs
      • solvation
          • solvation
        • no_solv
        • solv