Indonesian Journal of Chemistry
Vol 18, No 2 (2018)

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

Wahyu Tri Cahyanto (Department of Physics, Universitas Jenderal Soedirman, Jl. Dr. Soeparno, Karangwangkal, Purwokerto 53123, Indonesia)
Aris Haryadi (Department of Physics, Universitas Jenderal Soedirman, Jl. Dr. Soeparno, Karangwangkal, Purwokerto 53123, Indonesia)
Sunardi Sunardi (Department of Physics, Universitas Jenderal Soedirman, Jl. Dr. Soeparno, Karangwangkal, Purwokerto 53123, Indonesia)
Abdul Basit (Department of Physics, Universitas Jenderal Soedirman, Jl. Dr. Soeparno, Karangwangkal, Purwokerto 53123, Indonesia)
Yulin Elina (Department of Physics, Universitas Jenderal Soedirman, Jl. Dr. Soeparno, Karangwangkal, Purwokerto 53123, Indonesia)



Article Info

Publish Date
30 May 2018

Abstract

We report the different way to explain the nature of water molecule (H2O) adsorption on the platinum (Pt) surfaces with low Miller index, i.e., (100), (110) and (111). Here, we perform periodic density functional theory (DFT) calculations to analyze the correlation between water-surface bonding strength and the observed charge transfer occurring in the systems. The results show that Pt-H2O interaction strength at the most stable adsorption sites, i.e., the atop site for each surfaces, follows the order of H2O/Pt(110) > H2O/Pt(100) > H2O/Pt(111). This order has the same pattern with the order of observed charge transfer contributed to the bonding formation. The differences in adsorption geometrical structures in these three surfaces are suggested to responsible for the order of bond strength since Coulomb interaction plays dominant roles in our electrostatic model. Furthermore, H2O-Pt interaction mechanism, which occurs through water 3a1 orbital releasing electron density (charge) followed by Pt-O bonding formation, is clarified.

Copyrights © 2018






Journal Info

Abbrev

ijc

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Indonesian Journal of Chemistry is an International, peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication in all areas of chemistry including applied chemistry. The journal is accredited by The Ministry of Research, Technology ...