Quantum Simulations of Preferable H₂O Dissociation Pathway on the Ru-Alloyed Pt(111) Surface Based on Density Functional Theory

Abstract:

Reaction pathways for a water molecule dissociation (H₂O_ads) to form hydroxyl (OH_ads) and hydrogen (H_ads) on the Ru-alloyed Pt(111) surface were computationally modelled on the basis of density functional theory (DFT). The aim of this study was to evaluate whether or not such a reaction can take place and to determine the most probable route for this reaction. To get the answer, we calculated the potential energy surfaces (PES) of the proposed reaction pathways. From the results of the PES scan, we then obtained the most preferential pathway for H₂O dissociation, i.e., the reaction route with an activation energy of 0.72 eV. This activation energy value is lower than the value of pure Pt (111), the surface at which H₂O dissociation can occur in the real system. Thus, it can be said that water splitting may be easier when catalyzing Ru-alloyed surfaces compared to pure Pt catalysts.

• Periodical: Key Engineering Materials (Volume 840)
• Pages: 495-500
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.840.495
• Online since: April 2020
• Authors: Victor Reynaldi, Wahyu Tri Cahyanto*, Farzand Abdullatif
• Keywords: Activation Energy, Alloy Catalysts, DFT, H₂O Dissociation, Reaction Pathways

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