Calculations of the Potential Energy Surface for a Water Molecule Dissociation on the Pt (111) Surface
- https://doi.org/10.2991/apr.k.220503.023How to use a DOI?
- H2O dissociation; reaction pathways; DFT; activation energy
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.
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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 -