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期刊论文 [10]
会议论文 [1]
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aluminum;s... [1]
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Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material
期刊论文
Rare Metals, 2021, 卷号: 40, 期号: 12, 页码: 3512-3519
作者:
Cui, Zhi-Hong
;
Lu, Xue-Feng
;
Luo, Jian-Hua
;
Guo, Xin
;
Xue, Hong-Tao
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2022/02/17
Cathodes
Computation theory
Density functional theory
Electronic properties
Energy gap
Silicate minerals
Silicon
Stability
Charge density difference
Computational studies
Electrode material
Lithium Intercalation
N-type semiconductors
P type semiconductor
Structural stabilities
Structure stability
Cobalt−Iron Oxide Nanosheets for High-Efficiency Solar-Driven CO2−H2O Coupling Electrocatalytic Reactions
会议论文
作者:
Mi, Yuying
;
Qiu, Yuan
;
Liu, Yifan
;
Peng, Xianyin
;
Hu, Min
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2020/12/18
Carbon dioxide
Cobalt
Density functional theory
Electrocatalysis
Electrocatalysts
Germanium compounds
Indium compounds
Iron oxides
Nanosheets
Oxygen evolution reaction
Photoelectrochemical cells
Photovoltaic cells
Reaction kinetics
Solar power generationBifunctional activity
Density functional theory studies
Electrocatalytic activity
Electrocatalytic reactions
Nanosheet arrays
Photocurrent density
Sluggish kinetics
Sustainable energy
Cobalt−Iron Oxide Nanosheets for High-Efficiency Solar-Driven CO2−H2O Coupling Electrocatalytic Reactions
期刊论文
Advanced Functional Materials, 2020, 卷号: 30, 期号: 31
作者:
Mi, Yuying
;
Qiu, Yuan
;
Liu, Yifan
;
Peng, Xianyin
;
Hu, Min
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2022/02/17
Carbon dioxide
Cobalt
Density functional theory
Electrocatalysis
Electrocatalysts
Germanium compounds
Indium compounds
Iron oxides
Nanosheets
Oxygen evolution reaction
Photoelectrochemical cells
Photovoltaic cells
Reaction kinetics
Solar power generation
Bifunctional activity
Density functional theory studies
Electrocatalytic activity
Electrocatalytic reactions
Nanosheet arrays
Photocurrent density
Sluggish kinetics
Sustainable energy
Cobalt−Iron Oxide Nanosheets for High-Efficiency Solar-Driven CO2−H2O Coupling Electrocatalytic Reactions
期刊论文
Advanced Functional Materials, 2020, 卷号: 30, 期号: 31
作者:
Mi, Yuying
;
Qiu, Yuan
;
Liu, Yifan
;
Peng, Xianyin
;
Hu, Min
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2020/11/14
Carbon dioxide
Cobalt
Density functional theory
Electrocatalysis
Electrocatalysts
Germanium compounds
Indium compounds
Iron oxides
Nanosheets
Oxygen evolution reaction
Photoelectrochemical cells
Photovoltaic cells
Reaction kinetics
Solar power generation
Bifunctional activity
Density functional theory studies
Electrocatalytic activity
Electrocatalytic reactions
Nanosheet arrays
Photocurrent density
Sluggish kinetics
Sustainable energy
Theoretical Mechanistic Studies on Redox-Switchable Polymerization of Trimethylene Carbonate Catalyzed by an Indium Complex Bearing a Ferrocene-Based Ligand
期刊论文
ORGANOMETALLICS, 2018, 卷号: 37, 页码: 4599-4607
作者:
Xu, Xiaowei
;
Luo, Gen
;
Mehmood, Andleeb
;
Zhao, Yanan
;
Zhou, Guangli
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/02
Catalysis
Computation theory
Density functional theory
Indium compounds
Iron compounds
Ligands
Nitrogen compounds
Organometallics
Oxidation, Computational results
Energy decomposition
Higher-energy barriers
Migratory insertion
Polymerization reaction
Rate determining step
Theoretical mechanistic studies
Trimethylene carbonate, Ring opening polymerization
Performance of density functional theory on the anisotropic halogen center dot center dot center dot halogen interactions and potential energy surface: Problems and possible solutions
期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 卷号: 116, 期号: 9, 页码: 710-717
作者:
Liu, Fang
;
Du, Likai
;
Zhang, Dongju
;
Gao, Jun
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2016/07/12
potential energy surface
halogen center dot center dot center dot halogen interactions
density functional theory
anisotropic distortion
benchmark studies
Performance of density functional theory on the anisotropic halogen center dot center dot center dot halogen interactions and potential energy surface: Problems and possible solutions
期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 卷号: 116, 期号: 9, 页码: 710-717
作者:
Liu, Fang
;
Du, Likai
;
Zhang, Dongju
;
Gao, Jun
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/17
potential energy surface
halogen center dot center dot center dot
halogen interactions
density functional theory
anisotropic distortion
benchmark studies
The adsorption of α-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study
期刊论文
Journal of Chemical Physics, 2014, 卷号: 141, 期号: 23
作者:
Ma, Jin-Gang
;
Zhang, Cai-Rong
;
Gong, Ji-Jun
;
Yang, Bing
;
Zhang, Hai-Min
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2020/11/14
Adsorption
Electron injection
Electronic properties
Interface states
Titanium dioxide
Adjacent surfaces
Adsorption energies
Density functional theory studies
Density of state
Generalized gradient approximations
Stable structures
Surface bridging
Ultrasoft pseudopotentials
Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study
期刊论文
Journal of Physical Chemistry C, 2014, 卷号: 118, 期号: 48, 页码: 27648-27656
作者:
Yang, Bing
;
Yi, Yuanping
;
Zhang, Cai-Rong
;
Aziz, Saadullah G.
;
Coropceanu, Veaceslav
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2020/11/14
Charge transfer
Heterojunctions
Interface states
Molecules
Photovoltaic effects
Charge separation mechanism
Density functional theory studies
Electron delocalization
Electronic delocalization
Intermolecular interactions
Organic photovoltaic devices
Photocurrent generations
Time dependent density functional theory
Reaction mechanism of atomic layer deposition of Al on the Si(100) surface: A density functional theory study
期刊论文
Advanced Materials Research, 2014, 卷号: 941-944, 页码: 1283-1287
作者:
Dong, Mao Jin
;
Fang, Ran
;
Xiong, Yu Qing
;
Wang, Duo Shu
;
Wang, Ji Zhou
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2016/10/20
Activation barriers
Adsorption energies
Chemical adsorption
Density functional theory studies
Endothermic reactions
Process mechanisms
Reaction mechanism
Trimethyl aluminums
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