An ab initio study of platinum hydrogen interaction

J.H. Pacheco, A. Bravo, O. Novaro

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.

Keywords


Nonadiabatic transition probability; avoided crossing; hydrogen chemisorpton; hydrogen physisorption

Full Text:

PDF

Refbacks

  • There are currently no refbacks.


REVISTA MEXICANA DE FÍSICA, year 67, issue 2, March-April 2021. Bimonthly Journal published by Sociedad Mexicana de Física, A. C. Departamento de Física, 2º Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Apartado Postal 70-348. Tel. (+52)55-5622-4946, https://rmf.smf.mx/ojs/rmf, e-mail: rmf@ciencias.unam.mx. Chief Editor: José Alejandro Ayala Mercado. INDAUTOR Certificate of Reserve: 04-2019-080216404400-203, ISSN: 2683-2224 (on line), 0035-001X (print), both granted by Instituto Nacional del Derecho de Autor. Responsible for the last update of this issue, Technical Staff of Sociedad Mexicana de Física, A. C., Fís. Efraín Garrido Román, 2º. Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Date of last modification, March 1st., 2021.

The responsibility of the materials published in Revista Mexicana de Física rests solely with their authors and their content does not necessarily reflect the criteria of the Editorial Committee or the Sociedad Mexicana de Física. The total or partial reproduction of the texts hereby published is authorized as long as the complete source and the electronic address of the publications are cited.

There is no fee for article processing, submission or publication.

Revista Mexicana de Física by Sociedad Mexicana de Física, A. C. is distributed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License