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First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent
期刊论文
Journal of Applied Physics, 2022, 卷号: 132, 期号: 6
作者:
Zhao, Qiuyu
;
Ju, Jiaming
;
Chen, Yuhong
;
Xu, Wenhui
;
Zhao, Yingjie
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2022/09/22
Adsorption
Atoms
Binding energy
Carbon nitride
Chemical bonds
Doping (additives)
Electric fields
Substrates
Titanium
Adsorption energies
Charged substrates
First-principle study
Graphyne
High capacity
Inter-molecular forces
N-doped
Negative charge
Negatively charged
Ti atoms
First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane
期刊论文
Chemical Physics Letters, 2022, 卷号: 790
作者:
Zhao, Qiuyu
;
Chen, Yuhong
;
Xu, Wenhui
;
Ju, Jiaming
;
Zhao, Yingjie
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2022/04/21
Adsorption
Density functional theory
Hydrogen storage
Titanium compounds
Adsorption capacities
Adsorption properties
CH 4
Density-functional-theory
First principles
First-principle study
Graphdiyne
Methane and hydrogen mixed storage
Negative charge
Ti-decorated
First-principles study on methane storage properties of porous graphene modified with Mn
期刊论文
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2021, 卷号: 127, 期号: 12
作者:
Zhao, Qiuyu
;
Zhao, Yingjie
;
Chen, Yuhong
;
Ju, Jiaming
;
Xu, Wenhui
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2021/12/17
Porous graphene
Mn modified
Methane
First principles
The Halogenation Effects of Electron Acceptor ITIC for Organic Photovoltaic Nano-Heterojunctions
期刊论文
NANOMATERIALS, 2021, 卷号: 11, 期号: 12
作者:
Wang, Yu
;
Zhang, Cairong
;
Yang, Bing
;
Yuan, Lihua
;
Gong, Jijun
收藏
  |  
浏览/下载:48/0
  |  
提交时间:2022/03/01
electronic structure
excitation
acceptor halogenation
organic photovoltaic
electron transfer
First-Principles Study on Methane Adsorption Performance of Ti-Modified Porous Graphene
期刊论文
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2021, 卷号: 258, 期号: 11
作者:
Zhao, Yingjie
;
Chen, Yuhong
;
Xu, Wenhui
;
Zhang, Meiling
;
Zhang, Cairong
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2021/10/14
adsorption
CH4
porous graphene
Ti-modified materials
First-principles study on the methane adsorption properties by Ti-modified graphyne
期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021, 卷号: 121, 期号: 24
作者:
Xu, Wenhui
;
Chen, Yuhong
;
Zhao, Yingjie
;
Zhang, Meiling
;
Tian, Ranran
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2021/10/14
a first-principles
adsorption properties
graphyne
methane
Methane adsorption properties of N-doped graphdiyne: a first-principles study
期刊论文
STRUCTURAL CHEMISTRY, 2021, 卷号: 32, 期号: 4, 页码: -
作者:
Xu, Wenhui
;
Chen, Yuhong
;
Zhao, Yingjie
;
Zhang, Meiling
;
Tian, Ranran
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2021/03/12
A first-principles
N-doped
Graphdiyne
Methane
Adsorption properties
A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne
期刊论文
PHYSICS LETTERS A, 2020, 卷号: 384, 期号: 16
作者:
Song, Mingxia
;
Chen, Yuhong
;
Liu, Xiaocong
;
Xu, Wenhui
;
Zhao, Yingjie
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2020/06/02
Hydrogen-substituted graphdiyne
B atom
First principles
Gas molecule
Adsorption
Methane Adsorption Properties of Mn-Modified Graphene: A First-Principles Study
期刊论文
ADVANCED THEORY AND SIMULATIONS, 2020, 卷号: 3, 期号: 6, 页码: 2000035
作者:
Zhao, Yingjie
;
Chen, Yuhong
;
Song, Mingxia
;
Liu, Xiaocong
;
Xu, Wenhui
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2020/06/02
adsorption
CH4
graphenes
Mn-modified materials
First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 卷号: 124, 期号: 15, 页码: 8110-8118
作者:
Xu, Wenhui
;
Chen, Yuhong
;
Song, Mingxia
;
Liu, Xiaocong
;
Zhao, Yingjie
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2020/06/02
Adsorption
Atoms
Carbon
Electrostatics
Hydrocarbons
Methane
Molecules
Pore structure
Adsorption energies
Adsorption properties
Carbon allotropes
Electroconductivity
First-principles study
Negatively charged
Stable adsorption
Storage properties
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