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Adsorption and migration growth of the Ce, O, and F adatoms on the CeO 2 (111) surface: A density functional theory study
Author(s) -
Jia Huiling,
Chen Hao,
Wu Jinxiu,
Tan Xin,
Li Mei,
Guo Xiaofeng
Publication year - 2020
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.6762
Subject(s) - adsorption , density functional theory , cerium , atom (system on chip) , vacancy defect , crystallography , chemistry , materials science , computational chemistry , inorganic chemistry , computer science , embedded system
In order to investigate the microscopic behavior of the crystal surface growth of the fluorinated cerium dioxide polishing powder, the adsorption and migration of the Ce, O, and F atoms on the CeO 2 (111) surface were studied by using density functional theory with Hubbard correction + U. The adsorption energies of three single atoms at five high‐symmetry sites and the migration activation energies along the migration pathway on the CeO 2 (111) surface were calculated. Results show that the most stable adsorption sites of the Ce, O, and F atoms were the O h , Ce bri , and Ce t sites, respectively. The Ce atom migrated from the O h to the O t site. The O atom migrated from the Ce bri to the O bri site. The F atom migrated from the Ce t to the O h site. The migration activation energies of the Ce, O, and F atoms along the migration pathways were 1.526, 0.597, and 0.263 eV, respectively. The F adatom does not change the spatial configuration of the Ce and the O atoms. When the O vacancy occurs on the CeO 2 (111) surface, the F adatom can make up for the O vacancy defect.