Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Dynamics and Its Application to the Analysis of Thermal Grain Growth of CeO2 and Rh/CeO2
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概要
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The electronic configuration between the interface of supported Rh and CeO2 (111) surface was investigated by Tight Binding based Ultra Accelerated Quantum Chemical Molecular Dynamics method (TB-UAQCMD) at 1073 K. Time courses of bond energies of Rh-O (-Ce) plots for 5000 fs showed gradual increases of bond strength between oxygen and rhodium atoms in the uppersurface of the CeO2 (111). This caused the anchoring effect of Rh-O (-Ce) bonds in the form of Rh-O (-Ce). Therefore total energies of the Ce-O bonds in the Rh/CeO2 were found to become more stable than that in the pure CeO2. The activation energy of grain growth of Rh/CeO2 nanoparticles was estimated by this deviation in these Ce-O bond energies. Experimentally observed suppression in the grain growth of Rh/CeO2 nanoparticles relative to those without Rh was quantitatively reproduced by three dimensional Kinetic Monte Carlo method (3D-KMC).
著者
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Suzuki Ai
New Ind. Creation Hatchery Center Tohoku Univ.
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Miura Ryuji
New Industry Creation Hatchery Center, Tohoku University
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Hatakeyama Nozomu
New Industry Creation Hatchery Center, Tohoku University
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Miyamoto Akira
New Industry Creation Hatchery Center (NICHe), Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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WILLIAMS Marc
New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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INABA Kenji
New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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SATO Ryo
New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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OKUSHI Kotaro
New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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MIYAMOTO Akira
New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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