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...

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.

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.

DFT Calculation in Design of Near-Infrared Absorbing Nitrogen-doped Graphene Quantum Dots

2021 ◽  
Author(s):  
Shun-Chiao Chan ◽  
Yu-Lin Cheng ◽  
Bor Kae Chang ◽  
Che-Wun Hong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Near Infrared ◽  
Graphene Quantum Dots ◽  
Infrared Light ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The near-infrared light (NIR) absorption of nitrogen-doped graphene quantum dots (NGQDs) containing different N-doping sites is systematically investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations...

scholarly journals Density functional theory study of active sites on nitrogen-doped graphene for oxygen reduction reaction

2021 ◽  
Vol 8 (9) ◽  
pp. 210272
Author(s):  
Ping Yan ◽  
Song Shu ◽  
Longhua Zou ◽  
Yongjun Liu ◽  
Jianjun Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Sites ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Orr Activity

Oxygen reduction reaction (ORR) remains challenging due to its complexity and slow kinetics. In particular, Pt-based catalysts which possess outstanding ORR activity are limited in application with high cost and ease of poisoning. In recent years, nitrogen-doped graphene has been widely studied as a potential ORR catalyst for replacing Pt. However, the vague understanding of the reaction mechanism and active sites limits the potential ORR activity of nitrogen-doped graphene materials. Herein, density functional theory is used to study the reaction mechanism and active sites of nitrogen-doped graphene for ORR at the atomic level, focusing on explaining the important role of nitrogen species on ORR. The results reveal that graphitic N (GrN) doping is beneficial to improve the ORR performance of graphene, and dual-GrN-doped graphene can demonstrate the highest catalytic properties with the lowest barriers of ORR. These results provide a theoretical guide for designing catalysts with ideal ORR property, which puts forward a new approach to conceive brilliant catalysts related to energy conversion and environmental catalysis.

Effect of lithium-trapping on nitrogen-doped graphene as an anchoring material for lithium–sulfur batteries: a density functional theory study

2017 ◽  
Vol 19 (41) ◽  
pp. 28189-28194 ◽  
Author(s):  
Gyu Seong Yi ◽  
Eun Seob Sim ◽  
Yong-Chae Chung
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Lithium Sulfur Batteries ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Lithium Sulfur

Li-trapping induces a change in active site and endows N-doped graphene with advanced anchoring properties.

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