Density functional theory study of nitrogen-doped graphene as a high-performance electrocatalyst for CO2RR

2021 ◽  
Vol 540 ◽  
pp. 148319
Author(s):  
Anmin Liu ◽  
Weixin Guan ◽  
Kefan Wu ◽  
Xuefeng Ren ◽  
Liguo Gao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

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.

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.

High stability and superior catalytic reactivity of nitrogen-doped graphene supporting Pt nanoparticles as a catalyst for the oxygen reduction reaction: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34070-34077 ◽  
Author(s):  
Yu Tian ◽  
Yue-jie Liu ◽  
Jing-xiang Zhao ◽  
Yi-hong Ding
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Pt Nanoparticles ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Catalytic Reactivity

We investigated the structural and electronic properties of Pt13 nanoparticles on various nitrogen (N)-doped graphene and their interaction with O by density functional theory (DFT) calculations.

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...

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