An <span style="font-style:italic">ab initio</span> study of platinum hydrogen interaction

Abstract

Potential energy surfaces of the ground state $^{3}$D(5d$^{9}$6s$^{1}$) and the first excited state $^{1}$S(5d$^{10}$) of the Pt-H$_{2}$ interaction are calculated by using variational and perturbative MRCI and pseudopotential relativistic methodologies in order to obtain the distances and the energies of adsorption. Reaction mechanisms between Pt and H$_{2}$ are established. Hydrogen H$_{2}$ and oxygen O$_{2}$ are the fuels used in a commercial fuel cell, where the proper mechanism of hydrogen storage is actually a process that is complicated to find. Thus, theoretical calculations can be very useful in these designs. The potential energy surfaces involved in these processes are obtained, and the probability of transition between them is obtained by means of Landau-Zener Theory. Futhermore, the physisorption of the hydrogen molecule H$_{2}$ on platinum Pt metal atom, and the chemisorption of the two hydrogen atoms on Pt are obtained and explained.