Proceedings of the Soedirman International Conference on Mathematics and Applied Sciences (SICOMAS 2021)

Calculations of the Potential Energy Surface for a Water Molecule Dissociation on the Pt (111) Surface

Authors
Siti Zulaehah1, 2, Diska Nirmala Wahyu Dinasty2, Allan Abraham Bustria Padama3, Wahyu Tri Cahyanto2, *
1Department of Mechanical Engineering, Universitas Perwira Purbalingga, Jl. S. Parman, Purbalingga, 53313, Indonesia.
2Department of Physics, Universitas Jenderal Soedirman, Jl. Dr. Soeparno, Grendeng, Purwokerto, 53123, Indonesia.
3Materials Computations Group, Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños, College, Los Baños, Laguna 4031, Philippines.
*Corresponding author. Email: wahyu.cahyanto@unsoed.ac.id
Corresponding Author
Wahyu Tri Cahyanto
Available Online 25 May 2022.
DOI
https://doi.org/10.2991/apr.k.220503.023How to use a DOI?
Keywords
H2O dissociation; reaction pathways; DFT; activation energy
Abstract

We present a density functional theory (DFT) study of the dissociation pathway of monomeric H2O into adsorbed hydroxyl (OHads) and hydrogen (Hads) on the Pt(111) surface. Here we consider the Langmuir-Hinshelwood process of adsorbed monomeric H2O, which is then dissociated on the surface model. By calculating potential energy surfaces (PESs), we examine the proposed pathways to determine the most likely ones. The results show that the activation energies of two reaction pathways are comparable within the experimental and theoretical results. This study should provide information to understand the mechanism of H2O dissociation on the Pt(111) surface.

Copyright
© 2022 The Authors. Published by Atlantis Press International B.V.
Open Access
This is an open access article distributed under the CC BY-NC 4.0 license.

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Volume Title
Proceedings of the Soedirman International Conference on Mathematics and Applied Sciences (SICOMAS 2021)
Series
Advances in Physics Research
Publication Date
25 May 2022
ISBN
978-94-6239-579-4
ISSN
2352-541X
DOI
https://doi.org/10.2991/apr.k.220503.023How to use a DOI?
Copyright
© 2022 The Authors. Published by Atlantis Press International B.V.
Open Access
This is an open access article distributed under the CC BY-NC 4.0 license.

Cite this article

TY  - CONF
AU  - Siti Zulaehah
AU  - Diska Nirmala Wahyu Dinasty
AU  - Allan Abraham Bustria Padama
AU  - Wahyu Tri Cahyanto
PY  - 2022
DA  - 2022/05/25
TI  - Calculations of the Potential Energy Surface for a Water Molecule Dissociation on the Pt (111) Surface
BT  - Proceedings of the Soedirman International Conference on Mathematics and Applied Sciences (SICOMAS 2021)
PB  - Atlantis Press
SP  - 118
EP  - 124
SN  - 2352-541X
UR  - https://doi.org/10.2991/apr.k.220503.023
DO  - https://doi.org/10.2991/apr.k.220503.023
ID  - Zulaehah2022
ER  -