scholarly journals Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi
Keyword(s):  
Density Functional Theory ◽  
Electrical Resistance ◽  
Recovery Time ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Time Value ◽  
Short Recovery Time ◽  
Homo Lumo ◽  
Co Doped

Abstract The Br2 and Cl2 interaction with the intrinsic, and Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical and parallel configurations were identified for Br2 and Cl2 adsorption. Calculations showed that the adsorption of Br2 was stronger than Cl2 on the graphyne nanosheet. Neither Br2 nor Cl2 could make serious changes to the HOMO-LUMO gap (Eg) and electrical resistance pf pristine sheet. By manipulating the structure of pristine graphyne by Co atom, its reactivity and sensitivity dramatically improved toward Br2 and Cl2 gases. Compared to the Cl2, the Br2 much more decreases the electrical resistance and Eg of the Co-doped graphyne (~ -40.25%). Thus, the Co-doped graphyne may selectively recognize the Br2 gas in the presence of Cl2. The computed recovery time value for Br2 from the surface of the Co-doped graphyne is 36.4 s, which shows that the graphyne, as a sensor, benefits from a short recovery time to detect Br2.

scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

scholarly journals Synthesis and investigation on optical and electrochemical properties of 2,4-diaryl-9-chloro-5,6,7,8-tetrahydroacridines

2021 ◽  
Vol 17 ◽  
pp. 2450-2461
Author(s):  
Najeh Tka ◽  
Mohamed Adnene Hadj Ayed ◽  
Mourad Ben Braiek ◽  
Mahjoub Jabli ◽  
Peter Langer
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Density Functional ◽  
Energy Levels ◽  
Cross Coupling ◽  
Density Functional Theory Calculations ◽  
Facile Synthesis ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

A facile synthesis of 2,4-diaryl-9-chloro-5,6,7,8-tetrahydroacridine derivatives is reported which is based on POCl3-mediated cyclodehydration followed by double Suzuki–Miyaura cross-coupling. The absorption and fluorescence properties of the obtained products were investigated and their HOMO/LUMO energy levels were estimated by cyclic voltammetry measurements. Besides, density functional theory calculations were carried out for further exploration of their electronic properties.

DFT study on [4+2] and [2+2] cycloadditions to [60] fullerene

2014 ◽  
Vol 68 (3) ◽  
Author(s):  
Ali Peyghan ◽  
Maziar Noei
Keyword(s):  
Density Functional Theory ◽  
Electron Emission ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Theory Calculations ◽  
C60 Fullerene ◽  
Lumo Energy ◽  
Functional Theory ◽  
Reaction Energies ◽  
Homo Lumo

AbstractThe functionalisation of C60 fullerene with 2,3-dimethylene-1,4-dioxane (I) and 2,5-dioxabicyclo [4.2.0]octa-1(8),6-diene (II) was investigated by the use of density functional theory calculations in terms of its energetic, structural, field emission, and electronic properties. The functionalisation of C60 with I was previously reported experimentally. The I and II molecules are preferentially attached to a C—C bond shared and located between two hexagons of C60 via [4+2] and [2+2] cycloadditions bearing reaction energies of −15.9 kcal mol−1 and −72.4 kcal mol−1, respectively. The HOMO-LUMO energy gap and work function of C60 are significantly reduced following completion of the reactions. The field electron emission current of the C60 surface will increase after functionalisation of either the I or II molecule.

Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3

2016 ◽  
Vol 18 (48) ◽  
pp. 33282-33286 ◽  
Author(s):  
Silvia Carlotto ◽  
Marta Maria Natile ◽  
Antonella Glisenti ◽  
Jean-François Paul ◽  
Dimitri Blanck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co ◽  
Complex Metal Oxide ◽  
First Time ◽  
Co Doped

The energetics of the catalytic oxidation of CO on a complex metal oxide are investigated for the first time via density functional theory calculations.

scholarly journals Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (91) ◽  
pp. 88392-88402 ◽  
Author(s):  
O. Olaniyan ◽  
R. E. Mapasha ◽  
D. Y. Momodu ◽  
M. J. Madito ◽  
A. A. Kahleed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Sheets ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
The Stability ◽  
Co Doped

First principles density functional theory calculations have been performed to explore the stability, structural and electronic properties of Be and S co-doped graphene sheets.

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