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Revealing the role of tellurium in palladium-tellurium catalysts for the direct synthesis of hydrogen peroxide 期刊论文
JOURNAL OF CATALYSIS, 2020, 卷号: 385, 页码: 21-29
Authors:  Tian, PF;  Xuan, FZ;  Ding, DD;  Sun, Y;  Xu, XY;  Li, W;  Si, R;  Xu, J;  Han, YF
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NEAR-ATMOSPHERIC PRESSURES  TOTAL-ENERGY CALCULATIONS  FINDING SADDLE-POINTS  DIRECT H2O2 SYNTHESIS  AT-PD SURFACES  ULTRAHIGH-VACUUM  ACTIVE-SITES  CO OXIDATION  H-2  O-2  
二氧化铈表面物理化学性质的第一性原理研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2018
Authors:  韩仲康
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二氧化铈表面氧缺陷  4f电子  扩散过程  金原子催化  第一性原理分子动力学  
Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2018, 卷号: 43, 期号: 22, 页码: 10410-10419
Authors:  Yang, G;  Liu, WG;  Tan, J;  Wu, SW;  Qiu, J;  Cheng, HW;  Yin, HQ;  Qian, N;  Huang, Y;  Wu, XJ;  Liu, W;  Li, Y
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Hydrogen Storage Properties  Minimum Energy Paths  Elastic Band Method  Zirconium-cobalt  Tritium Storage  Intermetallic Compound  Thermal-stability  High-temperature  1st Principles  Site Occupancy  
Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface 期刊论文
LANGMUIR, 2018, 卷号: 34, 期号: 1, 页码: 546-552
Authors:  Li, YD;  Gao, Y
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Sensitized Solar-cells  Total-energy Calculations  Augmented-wave Method  Tio2 Surface  Formic-acid  Basis-set  Efficiency  Density  Adsorption  Defects  
镍基合金中微结构优化材料抗辐照性能的理论研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2017
Authors:  张洵
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密度泛函理论  镍基合金  碳原子  碳化物  碳化物-镍界面  抗辐照性能  
The origin of palladium particle size effects in the direct synthesis of H2O2: Is smaller better? 期刊论文
JOURNAL OF CATALYSIS, 2017, 卷号: 349, 页码: 30-40
Authors:  Tian, PF;  Ouyang, L;  Xu, XY;  Ao, C;  Xu, XC;  Si, R;  Shen, XJ;  Lin, M;  Xu, J;  Han, YF
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Size Effects  Subnano Clusters  Pd/hap Catalysts  H2o2 Synthesis  Structure-performance Relationship  
Low-temperature hydrogen production from water and methanol using Pt/alpha-MoC catalysts 期刊论文
NATURE, 2017, 卷号: 544, 期号: 7648, 页码: 80-+
Authors:  Lin, LL;  Zhou, W;  Gao, R;  Yao, SY;  Zhang, X;  Xu, WQ;  Zheng, SJ;  Jiang, Z;  Yu, QL;  Li, YW;  Shi, C;  Wen, XD;  Ma, D
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First-Principles Study of Vacancies in Ti3SiC2 and Ti3AlC2 期刊论文
MATERIALS, 2017, 卷号: 10, 期号: 2, 页码: -
Authors:  Wang, H;  Han, H;  Yin, G;  Wang, CY;  Hou, YY;  Tang, J;  Dai, JX;  Ren, CL;  Zhang, W;  Huai, P
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Max Phases  Vacancies  Diffusion Barrier  Density Functional Theory  
Reconstruction of the Wet Chemical Synthesis Process: The Case of Fe5C2 Nanoparticles 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 卷号: 121, 期号: 9, 页码: 5154-5160
Authors:  Yao, SY;  Yang, C;  Zhao, HB;  Li, SW;  Lin, LL;  Wen, W;  Liu, JX;  Hu, G;  Li, WX;  Hou, YL;  Ma, D
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Dynamics of Evaporation from Confined Water in an SWCNT in the Presence of an External Field 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 卷号: 120, 期号: 12, 页码: 6493—6501
Authors:  Li, JX;  Li, WF;  Fang, HP;  Zhang, JW;  Zhang, JW (reprint author), Tongji Univ, Shanghai Key Lab Special Artificial Microstruct, Sch Phys Sci & Engn, Shanghai 200092, Peoples R China.
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Walled Carbon Nanotubes  Transport  Kinetics  Desalination  Simulations  Transition  Nanopipes  Channel  Model  Flow