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兰州理工大学 [18]

清华大学 [3]

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北京航空航天大学 [2]

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期刊论文 [34]

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	First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel 期刊论文 Surface Science, 2022, 卷号: 725 作者: Long, Xinglin; Shi, Jingli; Zhu, Jun; Wan, Lei; Gao, Tao 收藏 \| 浏览/下载：31/0 \| 提交时间：2022/08/09 Alloying Alloying elements Aluminum corrosion Atoms Austenitic stainless steel Bismuth Calculations Corrosion inhibitors Corrosive effects Density functional theory Eutectics Steel corrosion Adsorption effect Adsorption energies Escape Fe atoms First principle calculations First principles Lead-bismuth eutectic Lead-bismuth eutectics Metal atoms
	First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent 期刊论文 Journal of Applied Physics, 2022, 卷号: 132, 期号: 6 作者: Zhao, Qiuyu; Ju, Jiaming; Chen, Yuhong; Xu, Wenhui; Zhao, Yingjie 收藏 \| 浏览/下载：19/0 \| 提交时间：2022/09/22 Adsorption Atoms Binding energy Carbon nitride Chemical bonds Doping (additives) Electric fields Substrates Titanium Adsorption energies Charged substrates First-principle study Graphyne High capacity Inter-molecular forces N-doped Negative charge Negatively charged Ti atoms
	Formation and Performance of Diamond (111)/Cu Interface from First-Principles Calculation 期刊论文 COATINGS, 2022, 卷号: 12, 期号: 5 作者: Zhao, Yongsheng; Yan, Fengyun; An, Yi 收藏 \| 浏览/下载：26/0 \| 提交时间：2022/06/21 composite adsorption energies first principles ABINIT
	Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases 期刊论文 Materials Science in Semiconductor Processing, 2022, 卷号: 138 作者: Jiang, Lili; Chen, Zhaoyu; Cui, Qi; Xu, Su; Hou, Xingang 收藏 \| 浏览/下载：23/0 \| 提交时间：2022/02/17 Carbon dioxide Charge transfer Density functional theory Density of gases Gas adsorption Gases Graphene Adsorbing materials Adsorption energies Adsorption properties Charge-density analysis Density-functional-theory First principle calculations Industrial production Partial density of state Ti doped Ti-doped graphene
	First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface 期刊论文 Surface Science, 2021, 卷号: 710 作者: Zhao, Fenning; Xue, Hongtao; Wei, Chengdong; Li, Zhou; Tang, Fuling 收藏 \| 浏览/下载：5/0 \| 提交时间：2021/06/03 Calculations Cathodes Composite structures Electric conductivity Electronic properties Lithium batteries Lithium sulfur batteries Molecules Stability Adsorption energies Adsorption structures Electronic conductivity First-principles calculation First-principles study High electrical conductivity High performance composites Structural stabilities
	Co-Doped Ni3N Nanosheets with Electron Redistribution as Bifunctional Electrocatalysts for Efficient Water Splitting 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 卷号: 12, 期号: 6, 页码: 1581-1587 作者: Wang, Meng; Ma, Wansen; Lv, Zepeng; Liu, Dong; Jian, Kailiang 收藏 \| 浏览/下载：5/0 \| 提交时间：2021/04/12 Catalyst activity Density functional theory Electrocatalysts Hydrogen evolution reaction Nanosheets Oxygen evolution reaction Potassium hydroxide Refractory metal compounds Adsorption energies Alkaline media Bi-functional catalysts Bifunctional electrocatalysts Electrochemical performance High-efficiency Oxygen evolution reaction (oer) Water splitting
	Influence of nitrogen configuration on the electrochemical properties of carbonized poly(acrylonitrile)-ionic liquid as anode materials in lithium ion batteries 期刊论文 Materials Science- Poland, 2020, 卷号: 38, 期号: 4, 页码: 518-525 作者: Wang, Lei; Meng, Yanshuang; Du, Mengqi; Wang, Gongrui; Xia, Jun 收藏 \| 浏览/下载：15/0 \| 提交时间：2022/02/17 Anodes Carbon Doping (additives) Ionic liquids Nitrogen Adsorption energies Carbon precursors Cohesive energies Electrochemical test Initial Coulombic efficiency Liquid copolymers Lithium clusters Rate performance
	First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 卷号: 124, 期号: 15, 页码: 8110-8118 作者: Xu, Wenhui; Chen, Yuhong; Song, Mingxia; Liu, Xiaocong; Zhao, Yingjie 收藏 \| 浏览/下载：8/0 \| 提交时间：2020/06/02 Adsorption Atoms Carbon Electrostatics Hydrocarbons Methane Molecules Pore structure Adsorption energies Adsorption properties Carbon allotropes Electroconductivity First-principles study Negatively charged Stable adsorption Storage properties
	Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study 期刊论文 Chemical Physics Letters, 2020, 卷号: 739 作者: Liu, Xiaocong; Chen, Yuhong; Zhang, Meiling; Zhang, Cairong 收藏 \| 浏览/下载：4/0 \| 提交时间：2020/11/14 Calculations Density functional theory Formaldehyde Adsorption energies Adsorption properties Double sided First-principles density functional theory First-principles study HCHO Stable structures Storage capacity
	DFT Study of Pyrolysis Gasoline Hydrogenation on Pd(100), Pd(110) and Pd(111) Surfaces 期刊论文 Catalysis Letters, 2019, 卷号: 149, 期号: 8, 页码: 2226-2233 作者: Ma, Haowen; Yang, Yang; Feng, Huixia; Cheng, Daojian 收藏 \| 浏览/下载：4/0 \| 提交时间：2022/02/17 Activation energy Blending Density functional theory Diffusion barriers Hydrogenation Pyrolysis Reaction intermediates Styrene Activation barriers Adsorption energies Catalytic hydrogenation Intermediate product Preparation technique Pyrolysis gasoline Rate-limiting steps Styrene hydrogenation

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