scholarly journals DFT study of NO adsorption on pristine graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (22) ◽  
pp. 13082-13091 ◽  
Author(s):  
Hongwei Gao ◽  
Zhijie Liu
Keyword(s):  
Dft Study ◽  
Pristine Graphene ◽  
No Adsorption ◽  
Graphene Surface ◽  
Adsorption Sites

A total of three adsorption sites on pristine graphene surface.

Catalytic oxidation degradation of formaldehyde on FeN3-graphene surface: A DFT study

2020 ◽  
Vol 534 ◽  
pp. 147594
Author(s):  
Zhijian Liu ◽  
Dewang Zhang ◽  
Guangya Jin ◽  
Weijie Yang
Keyword(s):  
Catalytic Oxidation ◽  
Dft Study ◽  
Graphene Surface ◽  
Oxidation Degradation

scholarly journals Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34714-34721 ◽  
Author(s):  
Zhijie Liu ◽  
Yanxin Wang ◽  
Hongwei Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

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.

PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON Ag(001) SURFACE

2010 ◽  
Vol 09 (04) ◽  
pp. 701-709
Author(s):  
H. AGHAIE ◽  
M. R. GHOLAMI ◽  
F. KHAZALI ◽  
K. ZARE ◽  
M. MONAJJEMI ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Hollow Site ◽  
Generalized Gradient ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Generalized Gradient Approximation

Plane-wave pseudopotential density functional theory (DFT) periodic slab calculations were performed using the generalized gradient approximation (GGA) to investigate the adsorption of nitric oxide (NO) on the (001) surface of Ag . We examined three different adsorption sites perpendicular with respect to the surface and a position that the axis of NO molecule was tilted from the upright. The adsorption of NO in the fourfold hollow site was favored, with a binding energy of 45.47 kJ/mol.

Selective Adsorption of H2S, H2O and SO2 over CH4 on Graphene Surface Decorated with Alkali Earth Metals: Insights from DFT Study

2021 ◽  
Vol 1032 ◽  
pp. 73-77
Author(s):  
Xin Zhang ◽  
Chao Fu ◽  
Ting Ting Nie ◽  
Wang Lai Cen ◽  
Mei Ling Hou
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
Selective Adsorption ◽  
Earth Metal ◽  
Dft Study ◽  
Graphene Surface ◽  
Alkali Earth Metal ◽  
Alkali Earth ◽  
First Principles Method

The selective adsorption of CH4, H2S, SO2 and H2O by alkali earth metal (AEM) decorated double vacancy graphene (DVG) was investigated with the first principles method. The most stable adsorption configurations, adsorption energy of CH4, H2S, SO2 and H2O on AEM_DVG have been discussed.

scholarly journals An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Yan-Zi Yu ◽  
Jian-Gang Guo ◽  
Yi-Lan Kang
Keyword(s):  
Interaction Energy ◽  
Minimum Energy ◽  
Gold Atom ◽  
Lithium Ion ◽  
Continuous Model ◽  
Atomic Scale ◽  
Monolayer Graphene ◽  
Graphene Surface ◽  
Adsorption Sites ◽  
And Diffusion

Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J) potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au), platinum atom (Pt), manganese ion (Mn2+), sodium ion (Na1+), and lithium-ion (Li1+), on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top) are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS), atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

Species formed during NO adsorption and NO + O 2 co-adsorption on ceria: A combined FTIR and DFT study

2018 ◽  
Vol 451 ◽  
pp. 114-124 ◽  
Author(s):  
Mihail Y. Mihaylov ◽  
Elena Z. Ivanova ◽  
Hristiyan A. Aleksandrov ◽  
Petko St. Petkov ◽  
Georgi N. Vayssilov ◽  
...  
Keyword(s):  
Co Adsorption ◽  
Dft Study ◽  
No Adsorption

scholarly journals Cleaning of graphene surfaces by low-pressure air plasma

2018 ◽  
Vol 5 (5) ◽  
pp. 172395 ◽  
Author(s):  
Phuong Viet Pham
Keyword(s):  
Photoelectron Spectroscopy ◽  
Graphene Film ◽  
Chemical Vapour ◽  
Optical Microscope ◽  
Pristine Graphene ◽  
Air Plasma ◽  
Graphene Surface ◽  
Force Microscopy ◽  
Atomic Force ◽  
The One

The polymer residues still present on a chemical vapour-deposited graphene surface after its wet transfer by the poly(methyl methacrylate) method to the arbitrary substrates, tend to cause problems such as electrical degradation and unwanted intentional doping. In this study, by using an effective cleaning method for the graphene surface by air-assisted plasma, the graphene surface was cleaned significantly without damaging the graphene network, which resulted in the reduction (approx. 71.11%) of polymer residues on its surface. The analysis reveals that this approach reduced the D-band (impurities, polymer residues) formation while maintaining the π-bonding of the graphene, which affects conductivity. By characterizations of the optical microscope, Raman spectroscopy and atomic force microscopy, we obtained a significantly cleaner graphene surface (roughness of 4.1 nm) compared to pristine graphene (roughness of 1.2 nm) on a SiO 2 substrate. In addition, X-ray photoelectron spectroscopy data revealed that the C1s peak of the air-assisted graphene film was higher than the one of a pristine graphene film, indicating that a cleaner graphene surface was obtained.

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