期刊
CHINESE JOURNAL OF CATALYSIS
卷 29, 期 11, 页码 1117-1121出版社
SCIENCE PRESS
DOI: 10.1016/S1872-2067(09)60011-5
关键词
FIRE algorithm; molecular dynamics simulation; density functional theory; ceria nanoparticle
Understanding material properties of CeO2 nanoparticles of different sizes is very important for its further applications in the field of catalysis used in solid-oxide fuel cells. In this study, the fast inertial relaxation engine (FIRE) algorithm combined with the simulated annealing method was firstly employed to find the structures of (CeO2)(n) (n = 1 - 5) with global minimum potential energy. These structures were further refined by the density functional theory ( DFT) simulation in order to deeply understand their structural properties.
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