缺陷石墨烯表面化学反应的第一性原理研究

21203048
2012
B0301.化学理论与方法
赵景祥
青年科学基金项目
教授
哈尔滨师范大学
22万元
石墨烯;第一性原理;非金属催化剂;缺陷;化学反应
2013-01-01到2015-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Theoretical study of the adsorption of CHO radicals on hexagonal boron nitride sheet: Structural and electronic changes 期刊论文 Tian, Yu|Pan, Xiao-fan|Liu, Yue-jie|Zhao, Jing-xiang|
2 Asymmetric functionalization as a promising route to open the band gap of silicene: A theoretical prediction 期刊论文 Liu Yuejie|Zhao Jingxiang|Cai qinghai|Wang xuanzhang|
3 Boosting sensitivity of boron nitride nanotube (BNNT) to nitrogen dioxide by Fe encapsulation 期刊论文 Zhang, Yu-qing|Liu, Yue-Jie|Liu, Yan-Ling|Zhao, Jing-Xiang|
4 Modifying the electronic and magnetic properties of the boron nitride (BN) nanosheet by NHx (x=0, 1, and 2) groups 期刊论文 Wang, Hong-xia|Zhao, Jing-xiang|Cai, Qing-hai|Wang, Xuan-zhang|
5 氧气在掺杂石墨烯表面吸附的理论研究 期刊论文 赵景祥|
6 Silicon-doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity 期刊论文 Bian, Ruixin|Zhao, Jingxiang|Fu, Honggang|
7 Theoretical study of oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules 期刊论文 Feng, Jing-wen|Zhao, Jing-xiang|
8 Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride (h-BN) sheet with nitrogen vacancies by NO2 molecules 期刊论文 Feng, Jing-wen|Liu, Yue-Jie|Zhao, Jing-xiang|
9 Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: a theoretical study 期刊论文 Jing-xiang Zhao|Qing-hai Cai|Xiao-Guang Wang|Yi-hong Ding|
10 Theoretical study on the encapsulation of Pd-3-based transition metal clusters inside boron nitride nanotubes 期刊论文 Wang, Qing|Liu, Yue-jie|Zhao, Jing-xiang|
11 Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study 期刊论文 Wang, Hong-xia|Zhao, Jing-xiang|Cai, Qing-hai|Wang, Xuan-zhang|
12 Iron-embedded boron nitride nanosheet as a promising electrocatalyst for the oxygen reduction reaction (ORR): A density functional theory (DFT) study 期刊论文 Feng,Li-yan|Liu,Yue-jie|,Zhao,Jingxiang|
13 Fe– and Co–P4-embedded graphenes as electrocatalysts for the oxygen reduction reaction: theoretical insights 期刊论文 Feng, Li-yan|Liu, Yue-jie|Zhao,Jingxiang|
14 Phosphorus-doped graphene and (8, 0) carbon nanotube: Structural, electronic, magnetic properties, and chemical reactivity 期刊论文 Yue-jie Liu|Jing-xiang Zhao|Qing-hai Cai|Xuan-zhang Wang|
15 Theoretical study on Si-doped hexagonal boron nitride (h-BN) sheet: Electronic, magnetic properties, and reactivity 期刊论文 Gao, Bo|Xu, Duo|Wang, Hong-mei|Zhao, Jing-xiang|
16 Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study 期刊论文 Li Meng|Zhao Jingxiang|Wang Xiaoguang|
17 Theoretical Study on the Encapsulation of Li Atoms inside Boron Nitride Nanotubes: Physical Properties and Catalytic Reactivity for the Oxygen Reduction Reaction 期刊论文 Feng Liyan|Liu, Yuejie|Zhao, Jingxiang|Ding Yihng|
18 A density functional theory study of the adsorption of bimetallic FenPtm clusters on defective graphene: structural, electronic, and magnetic properties 期刊论文 Xu, Duo|Zhao, Jingxiang|Wang, Xuanzhang|
19 Catalyst-free achieving of controllable carbon doping of boron nitride nanosheets by CO molecules: a theoretical prediction 期刊论文 Wang, Hong-xia|Liu, Yue-jie|Cai, Qing-hai|Wang, Xuan-zhang|
20 Carbon-Doped Boron Nitride Nanosheet: An Efficient Metal-Free Electrocatalyst for the Oxygen Reduction Reaction 期刊论文 Zhao,Jing-xiang|Chen, Zhongfang|
21 Silicon-Doped Graphene: An Effective and Metal-Free Catalyst for NO Reduction to N2O? 期刊论文 Chen Ying|Zhao Jingxiang|
22 Theoretical Study of the Deposition of Pt Clusters on Defective Hexagonal Boron Nitride (h-BN) Sheets: Morphologies, Electronic Structures, and Interactions with O 期刊论文 Liu, Yue-jie|Zhao, Jing-xiang|Cai, Qing-hai|Wang, Xuan-zhang|
23 Gas adsorption on silicene: A theoretical study 期刊论文 Wang, Hong-xia|Zhao, Jing-xiang|Cai, Qing-hai|Wang, Xuan-zhang|
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