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Binary alloys for electrocatalytic CO2 conversion to hydrocarbons and alcohols 期刊论文
APPLIED SURFACE SCIENCE, 2023, 卷号: 635, 页码: 9
作者:  Su, Dai-Jian;  Xiang, Shi-Qin;  Jiang, Yimin;  Liu, Xiaohong;  Zhang, Wei;  Zhao, Liu-Bin
收藏  |  浏览/下载:11/0  |  提交时间:2023/12/25
CO2 reduction reaction  Electrocatalysts  Reaction kinetics  Catalytic selectivity  Density functional theory  
Regulating dynamic equilibrium of active hydrogen for super-efficient nitrate electroreduction to ammonia 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2023, 卷号: 474, 页码: 10
作者:  Gao, Yang;  Wang, Rong;  Li, Yudong;  Han, Enshan;  Song, Maosen;  Yang, Ziyi;  Guo, Feng;  He, Yanzhen;  Yang, Xiaohui
收藏  |  浏览/下载:15/0  |  提交时间:2023/12/25
Electrocatalytic nitrate reduction  Ammonia synthesis  Cobalt-based catalysts  Density functional theory  Dynamic equilibrium of active hydrogen  
A Theoretical Design of Chiral Molecules through Conformational Lock towards Circularly Polarized Luminescence 期刊论文
PHOTONICS, 2022, 卷号: 9, 期号: 8, 页码: 10
作者:  Wang, Lewen;  He, Tengfei;  Liao, Hailiang;  Luo, Yige;  Ou, Wen;  Yu, Yinye;  Yue, Wan;  Long, Guankui;  Wei, Xingzhan;  Zhou, Yecheng
收藏  |  浏览/下载:39/0  |  提交时间:2022/10/14
circularly polarized luminescence  chirality transformation  light emission  conformation lock  density functional theory  
Enhanced nitrate reduction reaction via efficient intermediate nitrite conversion on tunable CuxNiy/NC electrocatalysts 期刊论文
JOURNAL OF HAZARDOUS MATERIALS, 2022, 卷号: 421, 页码: 9
作者:  Fang, Ling;  Wang, Sha;  Song, Cheng;  Yang, Xiaohui;  Li, Yuke;  Liu, Hong
收藏  |  浏览/下载:194/0  |  提交时间:2021/11/26
Nitrate reduction reaction  Copper-nickel alloy  Density functional theory  Nitrite conversion  Mechanism  
Thermodynamic and Kinetic Competition between C-H and O-H Bond Formation Pathways during Electrochemical Reduction of CO on Copper Electrodes 期刊论文
ACS CATALYSIS, 2021, 卷号: 11, 期号: 4, 页码: 2422-2434
作者:  Xiang, Shi-Qin;  Shi, Jun-Lin;  Gao, Shu-Ting;  Zhang, Wei;  Zhao, Liu-Bin
收藏  |  浏览/下载:123/0  |  提交时间:2021/04/06
CO2 reduction reaction  reaction kinetics  density functional theory  electrocatalytic activity  electrocatalytic selectivity  copper electrode  facet dependence  
Developing micro-kinetic model for electrocatalytic reduction of carbon dioxide on copper electrode 期刊论文
JOURNAL OF CATALYSIS, 2021, 卷号: 393, 页码: 11-19
作者:  Xiang, Shi-Qin;  Gao, Shu-Ting;  Shi, Jun-Lin;  Zhang, Wei;  Zhao, Liu-Bin
收藏  |  浏览/下载:149/0  |  提交时间:2021/05/17
CO2 reduction reaction  Reaction kinetics  Reaction mechanism  Product selectivity  Density functional theory  
1D porous tubular g-C3N4 capture black phosphorus quantum dots as 1D/0D metal-free photocatalysts for oxytetracycline hydrochloride degradation and hexavalent chromium reduction 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2020, 卷号: 273, 页码: 13
作者:  Wang, Wenjun;  Niu, Qiuya;  Zeng, Guangming;  Zhang, Chen;  Huang, Danlian;  Shao, Binbin;  Zhou, Chengyun;  Yang, Yang;  Liu, Yuxin;  Guo, Hai;  Xiong, Weiping;  Lei, Lei;  Liu, Shiyu;  Yi, Huan;  Chen, Sha;  Tang, Xiang
收藏  |  浏览/下载:1036/0  |  提交时间:2020/08/24
BPQDs  Tubular g-C3N4  Cr(VI) reduction  Oxytetracycline hydrochloride  Density functional theory  
Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2020, 卷号: 228, 页码: 11
作者:  Liang, Jie;  Zhang, Xiaoxuan;  Wang, Nan;  Chang, Tianying;  Cui, Hong-Liang
收藏  |  浏览/下载:141/0  |  提交时间:2020/08/24
Terahertz time-domain spectroscopy (THz-TDS)  Anti-tuberculosis  Pyrazinamide  Isoniazid  Density functional theory (DFT)  
Effects of External Electric Field on Hydrogen Storage Performance of Li-decorated Graphene Oxide 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2016, 卷号: 37, 期号: 1, 页码: 100-107
作者:  Zhao Han;  Zhou Lina;  Wei Dongshan;  Zhou Xinjian;  Shi Haofei
Adobe PDF(1127Kb)  |  收藏  |  浏览/下载:110/0  |  提交时间:2018/03/15
Graphene oxide  Hydrogen storage performance  Electric field  Density functional theory  Adsorption energy  Partial density of state  
Lithium Storage on Extended Graphynes : Predicted by DFT Calculations 期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2014, 卷号: 35, 期号: 8, 页码: 1731-1738
作者:  Zhao Han;  Zhou Lina;  Wei Dongshan;  Zhou Xinjian;  Shi Haofei
Adobe PDF(387Kb)  |  收藏  |  浏览/下载:72/0  |  提交时间:2018/03/15
Graphyne  Lithium Storage  Density Functional Theory  Adsorption  Graph-n-yne