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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-326

This dataset derived results are published in:

Manuscript title: Controlling hydrocarbon chain growth and degree of branching in CO2 electroreduction on fluorine-doped nickel catalysts

Journal: Nature Catalysis

DOI: 10.1038/s41929-025-01370-1

View as
  • ROOT
    • F_Ni_1
      • 001
        • CO
    • Ni
      • 111
        • adsorption
          • CH2
          • CH2CO
          • CH3CH2O
          • CH3CHO
          • CH3CHOH
          • CO
          • slab
    • Ni_F_Ni_1
      • 110_001
        • 2_layer
          • clean
          • i101101
          • i120101
          • i221101
          • i231102
          • i240101
          • i240102
          • i241101
          • i250101
          • i251101
          • i251102
          • i260101
          • i341204
      • 111_001
        • 1_layer
          • adsorption
            • CO
            • slab
        • 2_layer
          • NEB
            • CH2CO_CO+CH2
            • CH3CO_CO+CH3
            • COCH2CH3_CO+CH2CH3
            • COCHCH3_CO+CHCH3
          • adsorption
            • CH2
            • CH2CH2
            • CH2CO
            • CH2COCH2
            • CH3CH
            • CH3CH2
            • CH3CH2CHCO
            • CH3CH2O
            • CH3CH3
            • CH3CHCO
            • CH3CHO
            • CH3CHOH
            • CH3CO
            • CH3COCH2
            • CHOH
            • CO
            • CO2
            • COCH2CH3
            • COOH
            • slab
        • 3_layer
          • adsorption
            • CH3CH2O
            • CH3CHO
            • CH3CHOH
            • CO
            • slab
      • 111_001_2
        • 0
          • clean
          • i101101
          • i120101
          • i130101
          • i221101
          • i231102
          • i240101
          • i240102
          • i241101
          • i250101
          • i251101
          • i251102
          • i260101
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