Hydrogen influence on diffusion in nickel from first-principles calculations

Hydrogen influence on diffusion in nickel from first-principles calculations

First-principles calculations of the diffusion of atomic oxygen in nickel: thermal expansion contribution.

Within the framework of density functional theory using the projector augmented-wave (PAW) method, we present some energetic properties of atomic oxygen interstitials in crystalline Ni, i.e. the insertion and activation energies of the O diffusion. Concerning the activation energy, two pathways for the migration process are studied. The charge transfer process between atomic oxygen and nickel a...

Adsorption and diffusion of hydrogen on Pd(211) and Pd(111): Results from first-principles electronic structure calculations

We have carried out first-principles calculations of H adsorption on Pd 211 using density-functional theory with the generalized gradient approximation in the plane-wave basis to find out that the most preferred is the threefold hollow site on the terrace of Pd 211 with an adsorption energy of 0.52 eV: the hcp and fcc sites being almost energetically equally favorable. For subsurface H adsorpti...

Probing hydrogen interactions with amorphous metals using first-principles calculations.

Amorphous metals are interesting candidates for use as H(2) purification membranes and occur in some applications of H(2) storage. We introduce a general strategy combining density functional theory and statistical mechanics for quantitatively predicting the properties of interstitial H in amorphous metals. We systematically investigate H solubility in amorphous Fe(3)B, comparing our results wi...

Widely available active sites on Ni2P for electrochemical hydrogen evolution--insights from first principles calculations.

We present insights into the mechanism and the active site for hydrogen evolution on nickel phosphide (Ni2P). Ni2P was recently discovered to be a very active non-precious hydrogen evolution catalyst. Current literature attributes the activity of Ni2P to a particular site on the (0001) facet. In the present study, using Density Functional Theory (DFT) calculations, we show that several widely a...