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

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.

scholarly journals First-principles study on the enhancement of lithium storage capacity in boron doped graphene

2009 ◽  
Vol 95 (18) ◽  
pp. 183103 ◽  
Author(s):  
Xianlong Wang ◽  
Zhi Zeng ◽  
Hyojun Ahn ◽  
Guoxiu Wang
Keyword(s):  
First Principles ◽  
Storage Capacity ◽  
Lithium Storage ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Graphene

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 The Efficient Photocatalytic Degradation of Organic Pollutants on the MnFe2O4/BGA Composite under Visible Light

Nanomaterials ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 1276
Author(s):  
Qian Li ◽  
Xiaoyu Jiang ◽  
Yongfu Lian
Keyword(s):  
Rhodamine B ◽  
Synergetic Effect ◽  
Reaction Rate Constant ◽  
Experimental Conditions ◽  
First Order Kinetics ◽  
Boron Doped ◽  
Fenton Catalyst ◽  
Aerogel Composite ◽  
Doped Graphene ◽  
Apparent Reaction Rate Constant

The MnFe2O4/BGA (boron-doped graphene aerogel) composite was prepared by hydrothermal treatment of MnFe2O4 particles, boric acid, and graphene oxide. When applied as a photo-Fenton catalyst for the degradation of rhodamine B, the MnFe2O4/BGA composite yielded a degradation efficiency much higher than the sum of those of individual MnFe2O4 and BGA under identical experimental conditions, indicating a strong synergetic effect established between MnFe2O4 and BGA. The catalytic degradation of rhodamine B was proved to follow pseudo first-order kinetics, and the apparent reaction rate constant on the MnFe2O4/BGA composite was calculated to be three- and seven-fold that on BGA and MnFe2O4, respectively. Moreover, the MnFe2O4/BGA composite also demonstrated good reusability and could be reused for four cycles without obvious loss of photocatalytic activity.

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