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Influence of lattice distortion on stacking fault energies of CoCrFeNi and Al-CoCrFeNi high entropy alloys 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 卷号: 846, 页码: 10
Authors:  Qiu, Shi;  Zhang, Xue-Chun;  Zhou, Jian;  Cao, Shuo;  Yu, Hui;  Hu, Qing-Miao;  Sun, Zhimei
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High entropy alloys  Stacking fault energy  Lattice distortion  Density functional theory  
Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content 期刊论文
MATERIALS TODAY COMMUNICATIONS, 2020, 卷号: 24, 页码: 8
Authors:  Yin, Xiaoran;  Wang, Haitao;  Sun, Sheng;  Han, En-Hou
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Oxygen adsorption  Cl-induced corrosion  Cr doping  Implicit solvation model  Joint density functional theory  
The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2020, 页码: 8
Authors:  Ali, Sajjad;  Khan, Muhammad Baber Azam;  Khan, Said Alam;  Noora
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acetylene hydrochlorination  defected carbon  density functional theory  metal-free catalyst  
Quantitative Analysis Method for Nitrogen Electron Energy -Loss Near -Edge Structures in Nanocarbons Based on Density Functional Theory Calculations and Linear Regression 期刊论文
ULTRAMICROSCOPY, 2020, 卷号: 215, 页码: 5
Authors:  Chen, Junnan;  Quan, Xueping;  Lu, Ming;  Niu, Yiming;  Zhang, Bingsen
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EELS  ELNES  Density Functional Theory  Linear Regression  
Revealing the origin of the reactivity of metal-free boron nitride catalysts in oxidative dehydrogenation of propane 期刊论文
APPLIED SURFACE SCIENCE, 2020, 卷号: 519, 页码: 8
Authors:  Si, Chaowei;  Lian, Zan;  Olanrele, Samson O.;  Sun, XiaoYing;  Li, Bo
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Boron nitride  Oxidative dehydrogenation  Metal-free catalyst  Reaction mechanism  Density functional theory  
Revealing the origin of the reactivity of metal-free boron nitride catalysts in oxidative dehydrogenation of propane 期刊论文
APPLIED SURFACE SCIENCE, 2020, 卷号: 519, 页码: 8
Authors:  Si, Chaowei;  Lian, Zan;  Olanrele, Samson O.;  Sun, XiaoYing;  Li, Bo
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Boron nitride  Oxidative dehydrogenation  Metal-free catalyst  Reaction mechanism  Density functional theory  
Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries 期刊论文
NANO LETTERS, 2020, 卷号: 20, 期号: 2, 页码: 1252-1261
Authors:  Zhou, Guangmin;  Wang, Shiyong;  Wang, Tianshuai;  Yang, Shi-Ze;  Johannessen, Bernt;  Chen, Hao;  Liu, Chenwei;  Ye, Yusheng;  Wu, Yecun;  Peng, Yucan;  Liu, Chang;  Jiang, San Ping;  Zhang, Qianfan;  Cui, Yi
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Single-atom catalysts  lithium-sulfur batteries  catalytic conversion  graphene  density functional theory simulation  
Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries 期刊论文
NANO LETTERS, 2020, 卷号: 20, 期号: 2, 页码: 1252-1261
Authors:  Zhou, Guangmin;  Wang, Shiyong;  Wang, Tianshuai;  Yang, Shi-Ze;  Johannessen, Bernt;  Chen, Hao;  Liu, Chenwei;  Ye, Yusheng;  Wu, Yecun;  Peng, Yucan;  Liu, Chang;  Jiang, San Ping;  Zhang, Qianfan;  Cui, Yi
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Single-atom catalysts  lithium-sulfur batteries  catalytic conversion  graphene  density functional theory simulation  
Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface 期刊论文
SURFACE SCIENCE, 2020, 卷号: 691, 页码: 8
Authors:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou
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Electrode/electrolyte interface  Adsorption  Constant-potential calculation  Joint density functional theory  
Monometallic nanoporous nickel with high catalytic performance towards hydrazine electro-conversion and its DFT calculations 期刊论文
ELECTROCHIMICA ACTA, 2019, 卷号: 317, 页码: 449-458
Authors:  Luo, Bing;  Wu, Tongwei;  Zhang, Lili;  Diao, Fangyuan;  Zhang, Yanning;  Ci, Lijie;  Ulstrup, Jens;  Zhang, Jingdong;  Si, Pengchao
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Nanoporous nickel  Magnetron sputtering  Dealloying  Hydrazine conversion  Density functional theory (DFT)