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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  • SUZUKI Ai
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
  • WILLIAMS Marc C.
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
  • INABA Kenji
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
  • SATO Ryo
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
  • OKUSHI Kotaro
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
  • MIURA Ryuji
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
  • HATAKEYAMA Nozomu
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan
  • MIYAMOTO Akira
    New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aramaki, Aoba-ku, Sendai 980-8579, Japan

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  • 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 CeO<sub>2</sub> and Rh/CeO<sub>2</sub>

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説明

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).

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