Browsing Institutt for kjemisk prosessteknologi by Author "Li, Qian"
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Electronic Origin of Oxygen Transport Behavior in La-Based Perovskites: A Density Functional Theory Study
Zheng, Ya-Shan; Zhang, Min; Li, Qian; Zhu, Yi-An; Sui, Zhi-Jun; Chen, De; Zhou, Xing-Gui (Journal article; Peer reviewed, 2019)Understanding the oxygen transport behavior in perovskites is of central importance for tailoring their physical and chemical properties to various practical applications. In this contribution, periodic DFT+U calculations ... -
Insights into hydrogen transport behavior on perovskite surfaces: Transition from the Grotthuss mechanism to the “vehicle” mechanism
Li, Qian; Yin, Qiang; Zheng, Ya-Shan; Sui, Zhi Jun; Zhou, Xinggui; Chen, De; Zhu, Yi-an (Journal article; Peer reviewed, 2019)Hydrogen transport on transition-metal oxides is a shared process in many important physical and chemical changes of interest. In this work, DFT + U calculations have been carried out to explore the mechanism for hydrogen ... -
Structural stability of Lanthanum-based oxygen-deficient perovskites in redox catalysis: A density functional theory study
Li, Qian; Deng, Yun-Xiang; Zhu, Yi-An; Li, Yang; Sui, Zhi Jun; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2018)Periodic density functional theory calculations have been performed to examine the effect of oxygen deficiency on the structural stability of Lanthanum-based perovskites (LaMO3), where on-site Coulomb interactions have ...