DFT calculations on H, OH and O adsorbate formations on Pt (111) and Pt (332) electrodes
Density functional theory combined with a modified Poisson–Boltzmann theory (DFT-MPB)
is applied to H, OH and O adsorbate formations on electrified Pt (111) and Pt (332) surfaces
in an acid aqueous solution. In this method, the chemical bonds between adsorbates and
electrodes are quantitatively described by the DFT, and solvation and electric field effects by
the electric double layer are described by combining explicit water adlayer models and
modeled continuum electrolyte. The results indicated that H, OH and O are bound less …
is applied to H, OH and O adsorbate formations on electrified Pt (111) and Pt (332) surfaces
in an acid aqueous solution. In this method, the chemical bonds between adsorbates and
electrodes are quantitatively described by the DFT, and solvation and electric field effects by
the electric double layer are described by combining explicit water adlayer models and
modeled continuum electrolyte. The results indicated that H, OH and O are bound less …
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