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

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...

Hydrogen influence on diffusion in nickel from first-principles calculations

Fate of hydrogen upon oxidation of zirconium alloys by water: Mechanistic insights from first principles calculations

Polyvinyl chloride (PVC) is one of the world’s most widely produced polymers and it is used in a wide range of areas such as building, transport, packaging, electrical/electronic and healthcare. Manufacturing of PVC products is dependent on several additives, e.g. plasticizers, heat stabilizers and flame retardants. To reduce the migration of additives in PVC products the incorporation of a nan...

Nanostructured Ni2P as an Electrocatalyst for the Hydrogen Evolution Reaction

S1 Nanostructured Ni2P as an Electrocatalyst for the Hydrogen Evolution Reaction Eric J. Popczun, James R. McKone, Carlos G. Read, Adam J. Biacchi, Alex M. Wiltrout, Nathan S. Lewis,* Raymond E. Schaak* 1 Department of Chemistry and Materials Research Institute, The Pennsylvania State University, University Park, PA 16802. 2 Division of Chemistry and Chemical Engineering, California Institute o...

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...