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 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 Investigation of Adsorption of Ag on Defected and Ce-doped Graphene

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 649 ◽  
Author(s):  
Zhou Fan ◽  
Min Hu ◽  
Jianyi Liu ◽  
Xia Luo ◽  
Kun Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Theoretical Calculations ◽  
Population Analysis ◽  
First Principles Calculation ◽  
Graphene Composite ◽  
Subsequent Investigation ◽  
Doped Graphene ◽  
Composite Filler ◽  
P Type

To enhance the wettability between Ag atoms and graphene of graphene-reinforced silver-based composite filler, the adsorption behavior of Ag atoms on graphene was studied by first-principles calculation. This was based on band structure analysis, both p-type doping and n-type doping form, of the vacancy-defected and Ce-doped graphene. It was verified by the subsequent investigation on the density of states. According to the charge transfer calculation, p-type doping can promote the electron transport ability between Ag atoms and graphene. The adsorption energy and population analysis show that both defect and Ce doping can improve the wettability and stability of the Ag-graphene system. Seen from these theoretical calculations, this study provides useful guidance for the preparation of Ag-graphene composite fillers.

scholarly journals Effects of Defects and Doping on an Al Atom Adsorbed on Graphene: A First-Principles Investigation

Coatings ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 131
Author(s):  
Xiaoshuang Dai ◽  
Tao Shen ◽  
Jiaojiao Chen ◽  
Hongchen Liu
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
Theoretical Basis ◽  
Optoelectronic Devices ◽  
Red Shift ◽  
First Principles Calculation ◽  
Future Application ◽  
Pristine Graphene ◽  
Doped Graphene ◽  
The Stability

In order to enhance the interaction between an Al atom and graphene in graphene-reinforced aluminum-based composites, the method of first-principles calculation was used to investigate the adsorption behavior of Al atoms on graphene. Our calculations indicate that defective and doped graphene are energetically favored for Al atom adsorption compared with pristine graphene. The adsorption effects show that both defects and doping can improve the stability of the Al–graphene system. Furthermore, it was also found that defects and doping lead to a red-shift of the highest optical absorption peaks. The results of the investigation provide a theoretical basis for the future application of graphene-reinforced aluminum-based composites in optical and optoelectronic devices.

Ag Supported Si-Doped Graphene for Hydrogen Sulphide Detection: A First-Principles Investigation

2012 ◽  
Vol 602-604 ◽  
pp. 37-40
Author(s):  
Xian Qin ◽  
Qing Yuan Meng ◽  
Yu Fei Gao
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Density Of States ◽  
Hydrogen Sulphide ◽  
First Principles ◽  
First Principles Calculations ◽  
Net Charge ◽  
Charge Density Difference ◽  
Doped Graphene ◽  
Si Doped

The adsorption of H2S molecule on Si-doped and Ag supported Si-doped graphene is studied by first-principles calculations. We find that the H2S floats on the Si-doped graphene sheet, indicating a weak physisorption. The calculated net charge transfer, charge density difference and density of states give evidence that the adsorption of H2S on Ag supported Si-doped graphene is by chemisorption. Moreover, the desorption and dissociation of H2S adsorbed on Ag supported Si-doped graphene occur at the external electric field of 1.4 and -0.8 V/Å, respectively. Therefore, the Ag supported Si-doped graphene can be expected to be a novel sensor for the detection of H2S gas.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals A comparative study on the functionality of S- and P-based lubricant additives by combined first principles and experimental analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47753-47760 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. De Barros Bouchet ◽  
S. Mambingo-Doumbe ◽  
J. M. Martin
Keyword(s):  
Shear Strength ◽  
Comparative Study ◽  
Surface Chemistry ◽  
Tribological Properties ◽  
Experimental Analysis ◽  
First Principles ◽  
Lubricant Additives ◽  
First Principles Calculations

Sulfur reduces the adhesion and shear strength of iron more effectively than phosphorus. The surface chemistry, well described by first principles calculations, impacts macroscale tribological properties.

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

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