Fig. 3: Catalyst composition dependent reactivity trends.
From: Earth-abundant Ni-Zn nanocrystals for efficient alkyne semihydrogenation catalysis
Density functional theory (DFT)-calculated heat of adsorption values for hydrogen, 1-phenyl-1-propyne (ppy), 1-phenyl-1-propene (ppe), on 111-faceted slabs of Ni, Ni3Zn, Ni3Ga and Ni3In with a 1:1 stoichiometric ratio for the outer two atomic layers of the alloys. Ethylamine is co-adsorbed as a surrogate for oleylamine capping ligands.
