Blar i Institutt for kjemisk prosessteknologi på forfatter "Li, Yang"
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BEEF-vdW+U method applied to perovskites: thermodynamic, structural, electronic, and magnetic properties
Li, Yang; Zheng, Ya-Shan; Zhu, Yi-An; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2019)The recently developed BEEF-vdW exchange-correlation method provides a reasonably reliable description of both long-range van der Waals interactions and short-range covalent bonding between molecules and surfaces. However, ... -
Origin of Chemisorption Energy Scaling Relations over Perovskite Surfaces
Li, Yang; Cheng, W; Sui, Zhi jun; Zhou, Xinggui; Chen, De; Yuan, Wei-kang; Zhu, Yi-an (Journal article; Peer reviewed, 2019)Rationally tailored perovskites ABO3 are promising substitutes for expensive noble-metal catalysts in heterogeneous catalysis. In this contribution, the BEEF-vdW + U method has been used to examine the adsorption of H, C, ... -
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 ... -
Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles
Li, Yang; Yang, Jie; Zhu, Yi-An; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2019)The exposed termination of transition-metal oxide surfaces plays a major role in determining the catalyst performance in redox reactions. In this contribution, the surface phase diagrams of LaMO3(001) (M = Sc–Fe) and ...