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Theoretical study of the formation mechanism of sulfur-containing gases in the CO2 gasification of lignite 期刊论文
FUEL, 2019, 卷号: 242, 页码: 398-407
Authors:  Chen, Shi-Yun;  Ding, Jun-Xia;  Li, Guang-Yue;  Wang, Jie-Ping;  Tian, Yan;  Liang, Ying-Hua
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Gasification  Lignite  Mechanism  Sulfur  ReaxFF  
Mechanism and transfer behavior of ions in Nafion membranes under alkaline media 期刊论文
JOURNAL OF MEMBRANE SCIENCE, 2018, 卷号: 566, 页码: 8-14
Authors:  Hu, Jing;  Zhang, Huamin;  Xu, Wenbin;  Yuan, Zhizhang;  Li, Xianfeng
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Nafion membrane  Ion transfer mechanism  Density functional theory-based simulation  Zinc iron flow battery  
Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 149, 期号: 17, 页码: 8
Authors:  Liu, Tianhui;  Fu, Bina;  Zhang, Dong H.
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Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2018, 卷号: 137, 期号: 10, 页码: 8
Authors:  Sun, Keju;  Su, Hai-Yan;  Li, Wei-Xue
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Methanol adsorption  TiO2 (110) surface  Ab initio thermodynamics  Kinetic Monte Carlo  Temperature-programmed desorption simulation  
Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 148, 期号: 14
Authors:  Liu, Tianhui;  Chen, Jun;  Zhang, Zhaojun;  Shen, Xiangjian;  Fu, Bina;  Zhang, Dong H.
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Self-Assembled Heterostructures: Selective Growth of Metallic Nanoparticles on V-2-VI3 Nanoplates 期刊论文
ADVANCED MATERIALS, 2017, 卷号: 29, 期号: 38
Authors:  Dun, Chaochao;  Hewitt, Corey A.;  Li, Qi;  Guo, Yang;  Jiang, Qike;  Xu, Junwei;  Marcus, Gabriel;  Schall, Drew C.;  Carroll, David L.
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2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures  
Self-Assembled Heterostructures: Selective Growth of Metallic Nanoparticles on V-2-VI3 Nanoplates 期刊论文
ADVANCED MATERIALS, 2017, 卷号: 29, 期号: 38
Authors:  Dun, Chaochao;  Hewitt, Corey A.;  Li, Qi;  Guo, Yang;  Jiang, Qike;  Xu, Junwei;  Marcus, Gabriel;  Schall, Drew C.;  Carroll, David L.
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2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures  
HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 146, 期号: 16
Authors:  Liu, Tianhui;  Fu, Bina;  Zhang, Dong H.
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A Combined Experimental and Theoretical Study on the Extraction of Uranium by Amino-Derived Metal Organic Frameworks through Post-Synthetic Strategy 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2016, 卷号: 8, 期号: 45, 页码: 31032-31041
Authors:  Li, Linnan;  Ma, Wen;  Shen, Sensen;  Huang, Hexiang;  Bai, Yu;  Liu, Huwei
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Metal-organic Frameworks  Uranium Extraction  Postsynthetic Strategy  Radioactive Water Treatment  Molecular Dynamics Simulation  Dft Calculation  
Molecular mechanism for the activation of Au-25(SCH2CH2Ph)(18) nanoclusters by imidazolium-based ionic liquids for catalysis 期刊论文
JOURNAL OF CATALYSIS, 2016, 卷号: 337, 页码: 72-79
Authors:  Abroshan, Hadi;  Li, Gao;  Lin, Jizhi;  Kim, Hyung J.;  Jin, Rongchao
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Gold Nanoclusters  Au-25  Suzuki Cross Coupling  Ionic Liquids  Dft Calculation  Md Simulation