Adsorption energies of H, O and OH on Pt55 nanoparticle by using all-electron scalar relativistic calculation

Adsorption energies of H, O and OH on Pt55 nanoparticle by using all-electron scalar relativistic calculation
Catalysis; First Principle; Hydrogen Oxidation Reacton; Oxygen Reduction Reaction; Pt Nanoparticle
Issue Date
Psi-k Conference; Catalyst from First Principles
Density functional theory calculations have been successfully used for understanding catalytic interactions and designing novel catalysts. Most of the calculations have used the combination of plane-wave pseudo-potential (PWPP) methods and slab configurations because the computational efficiency and accuracy of the combination were superior to other combinations. However, the combination of all-electron (AE) and nano-cluster is necessary to obtain more accurate and realistic results for designing a novel catalyst. AE method can be used for a reference compare to PP method and nano-cluster can be used for understanding the gap between single crystal surfaces and nano-particles used in real industry. In this study we used FHI-aims code that uses numerical atom-centered basis functions, which shows a good scalability in 0-D systems such as nano-clusters. A cubo-octahdedron shaped Pt55 cluster was constructed. The adsorbed species were H, O and OH, which is important species in PEMFC. In this study we focused on adsorption energies with respect to sites such as on-top, bridge, edge and vertex. For comparison, we also calculated the adsorption energies of molecules both on Pt(001) and Pt(111) surfaces. Adsorption energies in this calculation showed 0.05~0.2 eV less than those of PP results, which implies that PP result overestimates the adsorption energies. When comparing the adsorption energies between the surface and the nanoparticles, maximum energy differences for the most stable sites of molecules were 0.12 eV, 0.36 eV, 0.64 eV for H, O, and OH, respectively. The details of the comparison will be presented.
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