Standard hydrogen electrode and potential of zero charge in density functional calculations

The standard hydrogen electrode and potential of zero charge in density functional calculations

Methods to explicitly account for half-cell electrode potentials have recently appeared within the framework of density functional theory. The potential of the electrode relative to the standard hydrogen electrode is typically determined by subtracting the experimental value of the absolute standard hydrogen electrode potential (ASHEP) from the calculated work function. Although conceptually co...

Standard hydrogen electrode and potential of zero charge in density functional calculations

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics.

We develop a computationally efficient scheme to determine the potentials of zero charge (PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We calculate the PZC of Pt(111), Au(111), Pd(111) and Ag(111) at a good accuracy using this scheme. Moreover, we find that the interface dipole potentials are almost entirely caused by charge transfer from water to the surfaces...

Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

A standard grid for density functional calculations

An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations. Defined for all atoms from H to Ar, SC&I is recommended as a standard grid, analogous to the various standard basis sets which are used in contemporary quantum chemistry. In calculations on systems of moderate size, the differences between SCI and very large grids are of the order...