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Abstract
The structural, dynamical and electronic properties of water molecules on the β-PtO2(001) surface has been studied using first-principles calculations. For both water monomer and monolayer, the adsorption energies are found to be three to five times larger than that of water adsorption on the Pt surface, and the dissociative adsorption configurations are energetically more stable. The adsorption energies are positively correlated with the charge transfer between the water molecule and the substrate, and the charge-rebalance between the Pt and O atoms of β-PtO2 upon water adsorption. More interestingly, an exceptionally large redshift is observed in the OH stretching mode of the adsorbed water monomer, due to the very strong hydrogen bonding with the substrate. The strong water–substrate interactions have significant effects on the molecular orbitals of the chemisorbed water molecules.
Highlights
The adsorption of water molecules on the surfaces of solid state materials is a ubiquitous phenomenon which plays an important role in modifying the surface structure and the stability and reactivity of the surfaces
We study the adsorption of water molecules on bPtO2(001) surface using density functional theory (DFT) calculations
It is found that both monomer and monolayer water molecules are chemically adsorbed, with much larger adsorption energies than the adsorption on Pt, and the dissociative con gurations being energetically favored, which is different from the case of water on Pt surface
Summary
The adsorption of water molecules on the surfaces of solid state materials is a ubiquitous phenomenon which plays an important role in modifying the surface structure and the stability and reactivity of the surfaces. The presence of water molecules has signi cant in uences on the interactions of surfaces with the other substances.[1,2] As a product of the oxygen reduction reaction (ORR) that takes place in fuel cells, water naturally presents on the surfaces of the electrode. Platinum (Pt) is the most commonly employed material for the electrode, owing to its high reactivity for catalyzing the ORR.[3,4] It has been found in previous works[5,6,7,8] that the oxides of Pt can be formed on the Pt surface under oxygen rich conditions or at a potentialimposed interface such as the electrolyte–electrode interface of the proton-exchange membrane fuel cells a er some time of application. Recent in situ and real-time experimental measurements[9] have shown that thin lms of Pt oxides which mainly consist of precursor of b-PtO2 are formed when the potential is $1.4 V with respect to the reversible hydrogen electrode (RHE)
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