CAS OpenIR

Browse/Search Results:  1-10 of 39 Help

Selected(0)Clear Items/Page:    Sort:
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
View  |  Adobe PDF(1537Kb)  |  Favorite  |  View/Download:8/0  |  Submit date:2021/09/06
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
Adobe PDF(12257Kb)  |  Favorite  |  View/Download:194/0  |  Submit date:2018/08/23
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
View  |  Adobe PDF(4102Kb)  |  Favorite  |  View/Download:131/33  |  Submit date:2018/09/06
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
View  |  Adobe PDF(5295Kb)  |  Favorite  |  View/Download:134/15  |  Submit date:2018/09/06
Sensitized Solar-cells  Total-energy Calculations  Augmented-wave Method  Tio2 Surface  Formic-acid  Basis-set  Efficiency  Density  Adsorption  Defects  
Defects controlled hole doping and multivalley transport in SnSe single crystals 期刊论文
NATURE COMMUNICATIONS, 2018, 卷号: 9, 页码: -
Authors:  Wang, Z;  Fan, CC;  Shen, ZX;  Hua, CQ;  Hu, QF;  Sheng, F;  Lu, YH;  Fang, HY;  Qiu, ZZ;  Lu, J;  Liu, ZT;  Liu, WL;  Huang, YB;  Xu, ZA;  Shen, DW;  Zheng, Y
View  |  Adobe PDF(2743Kb)  |  Favorite  |  View/Download:146/31  |  Submit date:2018/09/06
Black Phosphorus  Thermoelectric Performance  
Asymmetry induces Q-band split in the electronic excitations of magnesium porphyrin 期刊论文
MOLECULAR PHYSICS, 2018, 卷号: 116, 期号: 13, 页码: 1697-1705
Authors:  Jiang, XK;  Gao, Y;  Lal, R;  Hu, J;  Song, B
View  |  Adobe PDF(1145Kb)  |  Favorite  |  View/Download:101/21  |  Submit date:2018/09/06
Quantum Coherence  Zinc Porphyrins  Free-base  Physiological Temperature  Absorption-spectra  Excited-states  Mg-porphin  Complexes  Systems  Photosynthesis  
A density functional theory study on the interaction between UO22+ and the carbamoylphosphoramidic acid ligand for uranium extraction from seawater 期刊论文
NUCLEAR SCIENCE AND TECHNIQUES, 2018, 卷号: 29, 期号: 6, 页码: -
Authors:  Guo, XJ;  Li, C;  Hu, JT;  Ma, HJ;  Qian, HL
View  |  Adobe PDF(1286Kb)  |  Favorite  |  View/Download:103/24  |  Submit date:2018/09/06
Ab-initio Pseudopotentials  Sequestering Uranium  Dft Investigations  Parameter Sets  Uranyl-ion  Energy  Complexes  Actinides  Potentials  Solvation  
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
Adobe PDF(4757Kb)  |  Favorite  |  View/Download:105/0  |  Submit date:2018/08/23
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
View  |  Adobe PDF(3023Kb)  |  Favorite  |  View/Download:129/34  |  Submit date:2017/12/08
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
View  |  Adobe PDF(5321Kb)  |  Favorite  |  View/Download:439/279  |  Submit date:2017/12/08