DICP OpenIR

Browse/Search Results:  1-10 of 76 Help

Selected(0)Clear Items/Page:    Sort:
Carbon Monoxide Activation on Cobalt Carbide for Fischer-Tropsch Synthesis from First-Principles Theory 期刊论文
ACS CATALYSIS, 2019, 卷号: 9, 期号: 9, 页码: 8093-8103
Authors:  Chen, Pei-Pei;  Liu, Jin-Xun;  Li, Wei-Xue
Favorite  |  View/Download:4/0  |  Submit date:2019/12/02
CO dissociation  cobalt carbide  phase diagram  DFT calculation  active phase  Fischer-Tropsch synthesis  
Boosting the rate capability of multichannel porous TiO2 nanofibers with well-dispersed Cu nanodots and Cu2+-doping derived oxygen vacancies for sodium-ion batteries 期刊论文
NANO RESEARCH, 2019, 卷号: 12, 期号: 9, 页码: 2211-2217
Authors:  Wu, Ying;  Wei, Zengxi;  Xu, Rui;  Gong, Yue;  Gu, Lin;  Ma, Jianmin;  Yu, Yan
Favorite  |  View/Download:3/0  |  Submit date:2019/12/02
multichannel porous TiO2 nanofibers  Cu nanodots  Cu2+ doping  sodium ion batteries  density functional theory (DFT) calculations  
Encapsulating a Ni(II) molecular catalyst in photoactive metal-organic framework for highly efficient photoreduction of CO2 期刊论文
SCIENCE BULLETIN, 2019, 卷号: 64, 期号: 14, 页码: 976-985
Authors:  Yan, Zhi-Hao;  Ma, Bo;  Li, Shu-Rong;  Liu, Junxue;  Chen, Rong;  Du, Ming-Hao;  Jin, Shengye;  Zhuang, Gui-Lin;  Long, La-Sheng;  Kong, Xiang-Jian;  Zheng, Lan-Sun
Favorite  |  View/Download:4/0  |  Submit date:2019/12/02
Metal-organic frameworks  CO2 reduction  Transient absorption  Photocatalysis  DFT calculations  
Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP 期刊论文
CHEMICAL PHYSICS LETTERS, 2019, 卷号: 725, 页码: 45-51
Authors:  Lu, Meiheng;  Zhang, Xuexiang;  Zhou, Panwang;  Tang, Zhe;  Qiao, Yan;  Yang, Yanqiang;  Liu, Jianyong
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
Sensing mechanism  Fluorescent sensor  PET  DFT  Nitroaromatics  
Understanding Regioselectivities of Corey-Chaykovsky Reactions of Dimethylsulfoxonium Methylide (DMSOM) and Dimethylsulfonium Methylide (DMSM) toward Enones: A DFT Study 期刊论文
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2019, 期号: 2-3, 页码: 582-590
Authors:  Xiang, Yu;  Fan, Xing;  Cai, Pei-Jun;  Yu, Zhi-Xiang
Favorite  |  View/Download:6/0  |  Submit date:2019/06/20
Corey-Chaykovsky Reaction  Cyclopropanation  Epoxidation  DFT calculations  Regioselectivity  
Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials 期刊论文
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2018, 卷号: 74, 页码: 705-711
Authors:  Huang, Jin-Dou;  Zhao, Jinfeng;  Yu, Kun;  Huang, Xiaohua;  Cheng, Shi-Bo;  Ma, Huipeng
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
indeno[1,2-b] fluorene-6,12-dione-based molecules  intrinsic hole mobility  intrinsic electron mobility  electronic spectra  density functional theory (DFT)  structure-function relationship  
Metal-Free Nitrogen- and Boron-Codoped Mesoporous Carbons for Primary Amides Synthesis from Primary Alcohols via Direct Oxidative Dehydrogenation 期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 11, 页码: 9936-9944
Authors:  Shang, Sensen;  Chen, Pei-Pei;  Wang, Lianyue;  Lv, Ying;  Li, Wei-Xue;  Gao, Shuang
Favorite  |  View/Download:8/0  |  Submit date:2019/06/20
N,B-codoped carbon  mesoporous carbon  primary amides  oxidative dehydrogenation  DFT calculations  
Specific zone within 8-membered ring channel as catalytic center for carbonylation of dimethyl ether and methanol over FER zeolite 期刊论文
APPLIED CATALYSIS A-GENERAL, 2018, 卷号: 557, 页码: 119-124
Authors:  Feng, Pei;  Zhang, Guanqun;  Chen, Xiaofang;  Zang, Kailu;  Li, Xiujie;  Xu, Longya
Favorite  |  View/Download:7/0  |  Submit date:2019/06/20
Dimethyl Ether  Fer Zeolite  Carbonylation  Dft  
The location of excess electrons on H2O/TiO2(110) surface and its role in the surface reactions 期刊论文
MOLECULAR PHYSICS, 2018, 卷号: 116, 期号: 2, 页码: 171-178
Authors:  Wang, Ruimin;  Fan, Hongjun
Favorite  |  View/Download:2/0  |  Submit date:2019/06/20
Dft  Excess Electrons  H2o Dissociation  Tio2(110) Surface  
Heteroatom-doped Carbon Spheres from Hierarchical Hollow Covalent Organic Framework Precursors for Metal-Free Catalysis 期刊论文
CHEMSUSCHEM, 2017, 卷号: 10, 期号: 24, 页码: 4921-4926
Authors:  Li, Liuyi;  Li, Lu;  Cui, Caiyan;  Fan, Hongjun;  Wang, Ruihu
Favorite  |  View/Download:4/0  |  Submit date:2019/06/20
Covalent Organic Frameworks  Dft Calculations  Metal-free Catalysis  Nitroarene Reduction  Porous Carbon