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JIA Huiling, REN Baogen, LIU Xuejie, JIA Yankun, LI Mei, WU Jinxiu. First Principle Calculation on Adsorption and Diffusion Behavior of Si Atom on CeO2(111) Surface[J]. Atomic Energy Science and Technology, 2018, 52(7): 1214-1221. DOI: 10.7538/yzk.2017.youxian.0693
Citation: JIA Huiling, REN Baogen, LIU Xuejie, JIA Yankun, LI Mei, WU Jinxiu. First Principle Calculation on Adsorption and Diffusion Behavior of Si Atom on CeO2(111) Surface[J]. Atomic Energy Science and Technology, 2018, 52(7): 1214-1221. DOI: 10.7538/yzk.2017.youxian.0693
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First Principle Calculation on Adsorption and Diffusion Behavior of Si Atom on CeO2(111) Surface

  • 1.

    School of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China

  • 2.

    School of Material and Metallurgy, Inner Mongolia University of Science & Technology, Baotou 014010, China

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    • Abstract
  • In order to research the microscopic behavior of Si atom adsorbed on CeO2(111) surface, the adsorption, electronic structure and diffusion behavior of Si atom on CeO2(111) surface were studied using the first principle method. The adsorption energy was calculated. The electron states density, charge density distribution, diffusion activation energy of the most and sub-stable adsorption sites of Si atom on the CeO2(111) surface were also calculated. The results show that Si atom is most easily adsorbed on the surface layer of O atoms, in which the O bridge site (Obri) has the strongest adsorption, and the adsorption strength at the O top site (Ot) and the O three-fold site (Oh) is second. Si atom only has a great influence on the structure of the nearest surface of O atoms, which is consistent with the increase of the charge density overlap between the Si atom and its nearest neighbor O atoms. The Si atom most easily diffuses from the Obri site to Oh site while around the Ot site, and the required activation energy for diffusion is 0.849 eV.
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