scholarly journals Boron and pyridinic nitrogen-doped graphene as potential catalysts for rechargeable non-aqueous sodium–air batteries

RSC Advances ◽  
2020 ◽  
Vol 10 (36) ◽  
pp. 21387-21398
Author(s):  
Natei Ermias Benti ◽  
Girum Ayalneh Tiruye ◽  
Yedilfana Setarge Mekonnen
Keyword(s):  
Density Functional ◽  
Reaction Pathways ◽  
Theory Analysis ◽  
Functional Theory ◽  
Aqueous Sodium ◽  
Nitrogen Doped ◽  
Boron Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Pyridinic Nitrogen

We performed density functional theory analysis of heteroatom doped graphene as potential catalysts for rechargeable non-aqueous sodium–air batteries. Pyridinic nitrogen and boron doped graphene exhibited too low overpotential reaction pathways.

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

scholarly journals Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

RSC Advances ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 6035-6041 ◽  
Author(s):  
Shih-Hsuan Tai ◽  
Bor Kae Chang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The oxygen reduction reaction (ORR) reactivity of various nitrogen-doped graphene configurations are probed in detail using density functional theory (DFT) calculations.

Probing the effect of different graphitic nitrogen sites on the aerobic oxidation of thiols to disulfides: a DFT study

2018 ◽  
Vol 20 (3) ◽  
pp. 2057-2065 ◽  
Author(s):  
J. Vijaya Sundar ◽  
M. Kamaraj ◽  
V. Subramanian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aerobic Oxidation ◽  
Dft Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

An attempt has been made to investigate the possibility of utilizing nitrogen doped graphene for the aerobic oxidation of thiols to disulfides using density functional theory.

Generation of hydrogen peroxide on a pyridine-like nitrogen-nickel doped graphene surface

2012 ◽  
Vol 1451 ◽  
pp. 69-74 ◽  
Author(s):  
E. Rangel ◽  
L. F. Magana ◽  
L. E. Sansores ◽  
G.J. Vázquez
Keyword(s):  
Hydrogen Peroxide ◽  
Atmospheric Pressure ◽  
Density Functional ◽  
Nickel Atom ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Hydrogen Molecules ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Peroxide Molecule

ABSTRACTDensity functional theory and molecular dynamics were used to study the generation of hydrogen peroxide around a nickel atom anchored on a pyridine-like nitrogen-doped graphene (PNG) layer. First, we found that two hydrogen molecules are adsorbed around the nickel atom, with adsorption energy 0.95 eV/molecule. Then we studied the interaction of oxygen molecules with this system at atmospheric pressure and 300 K. It is found that two hydrogen peroxide molecules are formed. However, at 700 K, one hydrogen peroxide molecule, and one water molecule are desorbed. One oxygen atom stays bound to the nickel atom.

Cycloaddition between nitrogen-doped graphene (6π-component) and benzene (4π-component): a theoretical approach using density functional theory with vdW-DF correction.

2021 ◽  
Author(s):  
Eduardo Rangel ◽  
José Alfredo Pescador Pescador Rojas ◽  
Victor A. Cardozo-Mata ◽  
Arturo Hernández-Hernández ◽  
Emmanuel Vallejo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Pyridinic N

The interaction between nitrogen-doped graphene defects (N3V1, N4V2 pyridinic, N3V1, N3V3 pyrrolic) and benzene have been investigated by applying density functional theory (DFT), together with the vdW–DF correction. We discovered...

Theoretical study of the adsorption of analgesic environmental pollutants on pristine and nitrogen-doped graphene nanosheets

2021 ◽  
Author(s):  
Richard H. Perry
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Graphene Nanosheets ◽  
Environmental Pollutants ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Gas Phases ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Interactions of analgesics with pristine and nitrogen-doped graphene nanosheets were explored using density functional theory in aqueous and gas phases.

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