Evaluation for the configurational and electronic state of SO3 adsorbed on Pt surface |
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Authors: | Chikashi Suzuki Yoichi Yamada Toshio Nakagiri |
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Institution: | a Advanced Nuclear System Research and Development Directorate, Japan Atomic Energy Agency, 4002 Narita-cho, O-Arai-machi, Higashi-Ibaraki-gun, Ibaraki-ken 311-1393, Naka, Japan b Quantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki-ken, 319-1195, Naka, Japan |
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Abstract: | We evaluate the adsorption of SO3 molecule on the Pt (1 1 1) surface using the first-principles calculations by a slab model with a periodic boundary condition. We find that there are four stable adsorption configurations on the Pt surface, where SO3 molecules are adsorbed above the three-fold fcc and hcp sites. In two of these configurations, S and two O atoms are bound to the Pt atoms, and in two other of them, all the three O atoms are bound to Pt surface atoms. Besides, it is found that molecular orbitals of SO3 and those of Pt surface are hybridized in the active metal d-bands region, that the localized molecular orbitals in SO3 are stabilized, and that the charge is transferred from Pt to S 3p by SO3 adsorption on Pt surface though the other interaction of S and O (bound to Pt) component with Pt is little. In addition, the bond between S and O bound to Pt become weak by SO3 adsorption on Pt surface because the charge polarization to O-Pt bond weakens the bond between S and O bound to Pt. This interaction is assumed to encourage the breakage of S-O bond. |
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Keywords: | Sulfur trioxide Pt surface First-principles calculation Hybrid thermo-chemical process Structural optimization Electronic structure Chemical bonding state Charge density |
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