Engineering and Technology - Research article Open Access Logo

Density Functional Theory Study of Hydrogen Electroadsorption on the Pt(110) surfaces

Hanh Thi Thu Tran 1, *
  1. Computational Physics Lab., the Faculty of Applied Science, Ho Chi Minh City University of Technology, VNU-HCM
Correspondence to: Hanh Thi Thu Tran, Computational Physics Lab., the Faculty of Applied Science, Ho Chi Minh City University of Technology, VNU-HCM. Email: Nghiado@sci.edu.vn.
Volume & Issue: Vol. 20 No. K2 (2017) | Page No.: 77-83 | DOI: 10.32508/stdj.v20iK2.451
Published: 2017-06-30

Online metrics


Statistics from the website

  • Abstract Views: 0
  • Galley Views: 0

Statistics from Dimensions

Copyright The Author(s) 2023. This article is published with open access by Vietnam National University, Ho Chi Minh city, Vietnam. This article is distributed under the terms of the Creative Commons Attribution License (CC-BY 4.0) which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited. 

Abstract

The hydrogen adsorption on the Pt(110) and Pt(110)-(1x2) electrode surfaces has been investigated. To gain insight into detailed atomistic picture on the equilibrium coverage and structure, we have constructed a lattice gas model by determining the on-site energy and the interaction parameters using the first principles total-energy calculation. Therein atop, fcc, short bridge, long bridge and R, T, F, F’ sites for H/Pt(110) and H/Pt(110)-(1x2) are covered by hydrogen atoms under various coverage conditions 0 ML < θ < 1 ML and the total-energy calculations are done for the (1x1) and (1x2) cells. The surface of (1×2) and (1×1) lateral unit cells. The convergence property with respect to the number of Pt layers and the k-point mesh are found. The comparison between different surface types are done. By comparing the calculated results with two different theoretical simulated data, SIESTA and VASP, we found good agreement between them.

Comments