Dissociation of (Li2O2)0,+ on graphene and boron-doped graphene: insights from first-principles calculations

2020 ◽  
Vol 22 (25) ◽  
pp. 14216-14224 ◽  
Author(s):  
Binpeng Hou ◽  
Xueling Lei ◽  
Shuying Zhong ◽  
Baozhen Sun ◽  
Chuying Ouyang
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Doped Graphene

Reducing charge overpotential is of great significance to enhance the efficiency and cyclability of Li–O2 batteries.

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

Adsorption of hydrogen on boron-doped graphene: A first-principles prediction

2009 ◽  
Vol 105 (1) ◽  
pp. 014309 ◽  
Author(s):  
Y. G. Zhou ◽  
X. T. Zu ◽  
F. Gao ◽  
J. L. Nie ◽  
H. Y. Xiao
Keyword(s):  
First Principles ◽  
Boron Doped ◽  
Doped Graphene ◽  
Adsorption Of Hydrogen

Hydrogen storage on bare Cu atom and Cu-functionalized boron-doped graphene: A first principles study

2017 ◽  
Vol 42 (7) ◽  
pp. 4233-4243 ◽  
Author(s):  
Omar Faye ◽  
Ubong Eduok ◽  
Jerzy Szpunar ◽  
Barbara Szpunar ◽  
Almoustapha Samoura ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Graphene

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

2020 ◽  
Vol 22 (37) ◽  
pp. 21147-21157
Author(s):  
Raphael M. Tromer ◽  
A. Freitas ◽  
Isaac M. Felix ◽  
Bohayra Mortazavi ◽  
L. D. Machado ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Boron Doped

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers.

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

scholarly journals Structural, electronic and catalytic performances of single-atom Fe stabilized by divacancy-nitrogen-doped graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (13) ◽  
pp. 7920-7928 ◽  
Author(s):  
Zhiyong Liu ◽  
Tingwei He ◽  
Kaikai Liu ◽  
Weiguang Chen ◽  
Yanan Tang
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Catalytic Performances

The geometric, electronic and catalytic properties of a single-atom Fe embedded GN4 sheet (Fe–GN4) were systematically studied using first-principles calculations.

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