Changes to the dissociation barrier of H2 due to buckling induced by a chemisorbed hydrogen on a doped graphene surface

2018 ◽  
Vol 24 (9) ◽  
Author(s):  
A. Hernández-Hernández ◽  
E. Vallejo ◽  
F. Martínez-Farías ◽  
J. Jesus Pelayo ◽  
L. A. Hernández-Hernández ◽  
...  
Keyword(s):  
Graphene Surface ◽  
Doped Graphene ◽  
Dissociation Barrier

Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

2011 ◽  
Vol 257 (17) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shuanghong Gao ◽  
Zhaoyu Ren ◽  
Lijuan Wan ◽  
Jiming Zheng ◽  
Ping Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Surface ◽  
Boron Doped ◽  
Doped Graphene

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.

SnO2 particles anchored on N-doped graphene surface as sodium-ion battery anode with enhanced electrochemical capability

2017 ◽  
Vol 396 ◽  
pp. 269-277 ◽  
Author(s):  
Gui-Zhi Wang ◽  
Jian-Min Feng ◽  
Lei Dong ◽  
Xi-Fei Li ◽  
De-Jun Li
Keyword(s):  
Sodium Ion ◽  
Sodium Ion Battery ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Battery Anode

Regioselectivity in hexagonal boron nitride co-doped graphene

2018 ◽  
Vol 42 (23) ◽  
pp. 18913-18918 ◽  
Author(s):  
Gururaj Kudur Jayaprakash ◽  
Roberto Flores-Moreno
Keyword(s):  
Electron Transfer ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Active Electron ◽  
Co Doped

The active electron transfer (ET) sites on the graphene surface can be controlled by hexagonal boron nitride (h-BN) doping.

First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device

2010 ◽  
Vol 17 (4) ◽  
pp. 649-655 ◽  
Author(s):  
Zhuxia Zhang ◽  
Husheng Jia ◽  
Fei Ma ◽  
Peide Han ◽  
Xuguang Liu ◽  
...  
Keyword(s):  
First Principle ◽  
Graphene Surface ◽  
Doped Graphene
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