Electronic charge density transfer along a constrained reaction path from a hydronium ion configuration into a hydrogen chemisorption state on Cu(100)

Abstract

On supermolecular models of a hydrogen reaction intermediate on Cu(100), we have investigated structural transformations and electronic charge density transfer along a constrained proton transfer path from a hydrated hydronium ion configuration into a H(ad) state. Computations were carried out on MP2 level on closed shell model systems Cu 9/H 5O 2 and Cu 9/H 9O 4, using Gaussian (3s2p5d) valence basis set and ECPs for Cu, and DZP(d,p) for O and H atoms. A charge transfer from initial to final adsorbate state respectively from +1 to a significantly negative value, and coupled nuclear motion patterns including water reorientations near H(ad) have been proved under 2D-freedom of the constrained reaction path.