Oxygen vacancy migration in Ni-doped ceria: A DFT plus U study
1 Introduction Ceria takes a key role in catalytic converters for automotive applications due to its inherent oxygen buffering ability. The efficiency of oxygen uptake/release process strongly depends on oxygen diffusion steps ”1”. The oxygen mobility in doped ceria have received attention due to its possible applications as the anode material within solid oxide fuel cells (SOFCs) ”2”. Moreover, the transport of oxygen ions is crucial to catalytic partial oxidation of methane ”3”. The motivation of this work is to explore the mechanism of enhanced oxygen migration process of Ce0.97Ni0.03O1.97 solid solution in which the Ni atoms are dispersed in bulk ceria as substitutional point defects.
Density functional theory CeO2 Transition metals Bulk Oxygen migration
Xinquan Wang Jun Wang Meiqing Shen
Key Laboratory for Green Chemical Technology of State Education Ministry, School of Chemical Enginee
国内会议
南昌
英文
51-53
2011-10-09（万方平台首次上网日期，不代表论文的发表时间）