Abstract:Theoretical
insights have been gained into nickel adatom interaction
with model platinum basal planes, and evolution of their fundamental
properties with growing nickel surface coverage has been analyzed.
Calculations have been performed using density functional theory with
the Perdew–Burke–Ernzerhof exchange correlation functional
and dipole corrections. The presence of a single Ni atom appreciably
affects the Pt surface, lowering the work function and shifting the d-band center position away from the Fermi l… Show more
“…Additionally, the dband center of several oxides was computed, revealing a correlation between the d-band center and work function. [65][66][67] The positional variation of the d-band center inuences the interaction among surface electrons, the surrounding environment, and the electron distribution on the surface. With increasing atomic number, the d-band centers of CoO, NiO, and ZnO progressively decrease, distancing further from the Fermi level and diminishing electron transmittance.…”
Here, we demonstrate for the first time the activity trend of ZnO > CuO > NiO > CoO for 2e− ORR electrocatalysis with the selectivity of 90.0%, 82.8%, 79.4%, and 36.8%, respectively.
“…Additionally, the dband center of several oxides was computed, revealing a correlation between the d-band center and work function. [65][66][67] The positional variation of the d-band center inuences the interaction among surface electrons, the surrounding environment, and the electron distribution on the surface. With increasing atomic number, the d-band centers of CoO, NiO, and ZnO progressively decrease, distancing further from the Fermi level and diminishing electron transmittance.…”
Here, we demonstrate for the first time the activity trend of ZnO > CuO > NiO > CoO for 2e− ORR electrocatalysis with the selectivity of 90.0%, 82.8%, 79.4%, and 36.8%, respectively.
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