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Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation Collection home page
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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
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
- islanding
- solvation
-
- solvation
- no_solv
- solv
-