First-Principles Study of Boron- and Nitrogen-Doped Graphene in the Presence of Point Surface Defects

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.3171 ◽

2013 ◽

Vol 10 (9) ◽

pp. 2080-2087 ◽

Author(s):

Khaldoun Tarawneh ◽

Nabil Al-Aqtash

Keyword(s):

First Principles ◽

Surface Defects ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

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Improving hydrogen evolution reaction performance by combining ditungsten carbide and nitrogen-doped graphene: A first-principles study

Carbon ◽

10.1016/j.carbon.2020.10.003 ◽

2021 ◽

Vol 172 ◽

pp. 122-131

Author(s):

Bo Zhang ◽

Xiuli Fu ◽

Li Song ◽

Xiaojun Wu

Keyword(s):

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

Reaction Performance

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Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study

Journal of Materials Chemistry ◽

10.1039/c2jm00166g ◽

2012 ◽

Vol 22 (18) ◽

pp. 8911 ◽

Author(s):

Congcong Ma ◽

Xiaohong Shao ◽

Dapeng Cao

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

Anode Materials ◽

Graphene Nanosheets ◽

Lithium Ion ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

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Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

AIP Advances ◽

10.1063/1.4922841 ◽

2015 ◽

Vol 5 (6) ◽

pp. 067136 ◽

Author(s):

Mingye Yang ◽

Lu Wang ◽

Min Li ◽

Tingjun Hou ◽

Youyong Li

Keyword(s):

Transition Metal ◽

Structural Stability ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

O2 Dissociation

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Adsorption of Molecules on Nitrogen-Doped Graphene: A First-Principles Study

Proceedings of the International Symposium “Nanoscience and Quantum Physics 2012” (nanoPHYS’12) ◽

10.7566/jpscp.4.012002 ◽

2015 ◽

Author(s):

Yoshitaka Fujimoto ◽

Susumu Saito

Keyword(s):

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

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Electronic properties of boron- and nitrogen-doped graphene: a first principles study

Journal of Nanoparticle Research ◽

10.1007/s11051-012-1059-2 ◽

2012 ◽

Vol 14 (8) ◽

Author(s):

Sugata Mukherjee ◽

T. P. Kaloni

Keyword(s):

Electronic Properties ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

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First-principles study of electronic and optical properties of boron and nitrogen doped graphene

10.1063/1.4983600 ◽

2017 ◽

Author(s):

Rafique Muhammad ◽

Yong Shuai ◽

Tan He-Ping

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic And Optical Properties ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

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First-principles study of reduction mechanism of oxygen molecule using nitrogen doped graphene as cathode material for lithium air batteries

Acta Physica Sinica ◽

10.7498/aps.68.20190181 ◽

2019 ◽

Vol 68 (12) ◽

pp. 128801

Author(s):

Bin-Peng Hou ◽

Zuo-Liang Gan ◽

Xue-Ling Lei ◽

Shu-Ying Zhong ◽

Bo Xu ◽

...

Keyword(s):

Cathode Material ◽

First Principles ◽

Oxygen Molecule ◽

Reduction Mechanism ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

Lithium Air Batteries

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First-principles study of heterostructures of MXene and nitrogen-doped graphene as anode materials for Li-ion batteries

Surfaces and Interfaces ◽

10.1016/j.surfin.2020.100788 ◽

2020 ◽

Vol 21 ◽

pp. 100788

Author(s):

Rui Li ◽

Peng Zhao ◽

Xiaoqian Qin ◽

Haibo Li ◽

Konggang Qu ◽

...

Keyword(s):

First Principles ◽

Anode Materials ◽

Li Ion Batteries ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

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First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Li-air batteries

Journal of Applied Physics ◽

10.1063/1.4766919 ◽

2012 ◽

Vol 112 (10) ◽

pp. 104316 ◽

Author(s):

H. J. Yan ◽

B. Xu ◽

S. Q. Shi ◽

C. Y. Ouyang

Keyword(s):

First Principles ◽

Oxygen Adsorption ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

Adsorption And Dissociation

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Tuning the electronic structure of transition metals embedded in nitrogen-doped graphene for electrocatalytic nitrogen reduction: a first-principles study

Nanoscale ◽

10.1039/d0nr00072h ◽

2020 ◽

Vol 12 (17) ◽

pp. 9696-9707 ◽

Author(s):

Xiaonan Zheng ◽

Yuan Yao ◽

Ya Wang ◽

Yang Liu

Keyword(s):

Electronic Structure ◽

Catalytic Activity ◽

Transition Metals ◽

First Principles ◽

Promising Candidate ◽

Nitrogen Reduction ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

The Fe/Mn–N–C catalyst is a promising candidate for the NRR as it shows significantly improved NRR catalytic activity and strong selectivity against the HER.

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