CAJ | 학술논문

二氧化铈纳米粒子(CeO2)n(n=1～5)材料为固态氧化燃料电池中的催化剂,因此了解其不同尺寸结构的性质是非常重要的. 在本论文中使用分子动力学 (molecular dynamics) 模拟结合火焰算法(FIRE algorithm) 计算得到二氧化铈的最小能量结构. 再应用密度泛函理论方法 (density functional theory)对这些结构进一步计算,得到更精确的最低能量结构.
이양화시납미입자(CeO2)n(n=1～5)재료위고태양화연료전지중적최화제,인차료해기불동척촌결구적성질시비상중요적. 재본논문중사용분자동역학 (molecular dynamics) 모의결합화염산법(FIRE algorithm) 계산득도이양화시적최소능량결구. 재응용밀도범함이론방법 (density functional theory)대저사결구진일보계산,득도경정학적최저능량결구.
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.