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Modification of the photocatalytic properties of anatase TiO2 (101) surface by doping transition metals 期刊论文
ACTA PHYSICA SINICA, 2017, 卷号: 66, 期号: 6
Authors:  Su Qiao-Zhi;  Han Qing-Zhen;  Gao Jin-Hua;  Wen Hao;  Jiang Zhao-Tan
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Anatase Tio2 (101) Surface  Transition Metal Doping  Electronic Structure  Optical Properties  
Gold-catalyzed formation of core-shell gold-palladium nanoparticles with palladium shells up to three atomic layers 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2016, 卷号: 4, 期号: 10, 页码: 3813-3821
Authors:  Chen, Dong;  Li, Jiaqi;  Cui, Penglei;  Liu, Hui;  Yang, Jun
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Oxygen Reduction Reaction  Formic-acid Oxidation  Electrocatalytic Activity  Phase-transfer  Fuel-cells  Trichloroethene Hydrodechlorination  Electronic-structure  Enhanced Activity  Highly Efficient  Lattice-strain  
Alloy Cu3Pt nanoframes through the structure evolution in Cu-Pt nanoparticles with a core-shell construction 期刊论文
SCIENTIFIC REPORTS, 2014, 卷号: 4, 期号: 6414, 页码: 6
Authors:  Han, Lin;  Liu, Hui;  Cui, Penglei;  Peng, Zhijian;  Zhang, Suojiang;  Yang, Jun
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Stabilized Platinum Nanoparticles  Oxygen Reduction Activity  Electronic-structure  Replacement Reaction  Metal Nanoparticles  Surface-composition  Hollow Interiors  Noble-metals  Nanocrystals  Catalysts  
Nitrogen-doped graphdiyne as a metal-free catalyst for high-performance oxygen reduction reactions 期刊论文
NANOSCALE, 2014, 卷号: 6, 期号: 19, 页码: 11336-11343
Authors:  Liu, Rongji;  Liu, Huibiao;  Li, Yuliang;  Yi, Yuanping;  Shang, Xinke;  Zhang, Shuangshuang;  Yu, Xuelian;  Zhang, Suojiang;  Cao, Hongbin;  Zhang, Guangjin
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Fuel-cells  Theoretical Predictions  Electronic-structure  Carbon  Electrocatalysts  Electroreduction  Graphyne  Graphene  Iron  Spectroscopy  
Atomic and electronic structures of Si[001] (130) symmetric tilt grain boundaries based on first-principles calculations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2012, 卷号: 58, 期号: 0, 页码: 38-44
Authors:  Huang, Wen Lai;  Ge, Wei;  Li, Chengxiang;  Hou, Chaofeng;  Wang, Xiaowei;  He, Xianfeng;  Huang, WL
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Density Functional Theory  Electronic Structure  Polycrystalline Silicon  Grain Boundary  Potential Barrier  
First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I) 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2012, 卷号: 55, 期号: 0, 页码: 166-170
Authors:  Huang, Wen Lai;  Huang, WL
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Density Functional Theory  Bismuth Oxyhalide  Photocatalyst  Electronic Structure  Band-edge Energy  
Oxygen-vacancy formation in LaMO(3) (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA plus U levels 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2011, 卷号: 50, 期号: 5, 页码: 1800-1805
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Ge, Wei;  Li, Hongzhong;  Huang, WL
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Density Functional Theory  Dft Plus u  Perovskite  Oxygen-vacancy  Electronic Structure  
First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 卷号: 30, 期号: 16, 页码: 2684-2693
Authors:  Huang, Wen Lai;  Huang, WL
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Density Functional Theory  Srfeo2  Electronic Structure  Magnetism  Oxygen Vacancy  
Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2009, 卷号: 46, 期号: 4, 页码: 1076-1084
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Huang, WL
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Density Functional Theory  Bismuth Oxyhalide  Electronic Structure  Relaxation  Photocatalyst  
Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 卷号: 5, 期号: 10, 页码: 2787-2797
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Huang, WL
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Brillouin-zone Integrations  Density-functional Theory  Electronic-structure  Magnetic-properties  Ab-initio  Oxides  Simulations  Energies  Defects  Srfeo3