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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:18/0
  |  
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
Multi-phase field model simulation based on MPI+OpenMP parallel: Evolution of seaweed and dendritic structure in directional solidification
期刊论文
AIP Advances, 2022, 卷号: 12, 期号: 3
作者:
Gao, Zihao
;
Zhu, Changsheng
;
Qi, Meiling
;
Wang, Canglong
;
Wang, Yinlong
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2022/04/21
Anisotropy
Application programming interfaces (API)
Computational efficiency
Crystal structure
Efficiency
Grain boundaries
Isotherms
Parallel programming
Seaweed
Software testing
Solidification
Thermal gradients
Bi-crystals
Dendrite arms
Dendritic grains
Dendritic structures
Hybrid parallel programming
Message-passing
Modeling simulation
Multi-phase-field model
Multiphase modeling
Pulling velocity
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:17/0
  |  
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:17/0
  |  
提交时间:2021/12/17
Porous graphene
Mn modified
Methane
First principles
The Role of Apoptosis Pathway in the Cytotoxicity Induced by Fresh and Aged Zinc Oxide Nanoparticles
期刊论文
Nanoscale Research Letters, 2021, 卷号: 16
作者:
Wang,Juan
;
Wang,Lei
;
Zhao,Wenting
;
Yu,Na
;
Cheng,Meiling
收藏
  |  
浏览/下载:66/0
  |  
提交时间:2021/08/31
Aged zinc oxide nanoparticles
Cytotoxicity
Mechanism
Apoptosis
Transcriptomics
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:9/0
  |  
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:9/0
  |  
提交时间:2021/10/14
a first-principles
adsorption properties
graphyne
methane
Emerging risks of toxic metal(loid)s in soil-vegetables influenced by steel-making activities and isotopic source apportionment
期刊论文
ENVIRONMENT INTERNATIONAL, 2021, 卷号: 146, 页码: 15
作者:
Wang, Jin
;
Wang, Lulu
;
Wang, Yuxuan
;
Tsang, Daniel C. W.
;
Yang, Xiao
收藏
  |  
浏览/下载:48/0
  |  
提交时间:2021/03/15
Thallium
Agricultural soil
Food safety
Risk assessment
Potentially toxic elements
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:8/0
  |  
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:6/0
  |  
提交时间:2020/06/02
Hydrogen-substituted graphdiyne
B atom
First principles
Gas molecule
Adsorption
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