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

Benti, Natei Ermias; Tiruye, Girum Ayalneh; Mekonnen, Yedilfana Setarge

doi:10.1039/d0ra03126g

Cited by 19 publications

(14 citation statements)

References 75 publications

(109 reference statements)

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“…Also, from RDF data, we observe a stronger correlation of O w with the doped material as compared to the adjacent carbon atoms. Bader charge analysis of B-doped graphene has confirmed the increase of charge density in the surrounding carbon atoms and B acquiring extreme positive charge density; also, because of its electron-donating ability (p-type), it can transfer 0.47 electrons to the C on the graphene surface . Thus, B dopant can act as an active site, confirming our finding.…”

Section: Resultssupporting

confidence: 87%

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions

Priyadarsini

Mallik

2021

ACS Omega

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Molecular oxygen and hydrogen can be obtained from the water-splitting process through the electrolysis technique. However, harnessing energy is very challenging in this way due to the involvement of the 4e– reaction pathway, which is associated with a substantial amount of reaction barrier. After the report of the first N-doped graphene acting as an oxygen reduction reaction catalyst, the scientific community set out on exploring more reliable doping materials, better material engineering techniques, and developing computational models to explain the interfacial reactions. In this study, we modeled the graphene surface with four different nonmetal doping atoms N, B, P, and S individually by replacing a carbon atom from one of the graphitic positions. We report the mechanism of the complete catalytic cycle for each of the doped surfaces by the doping atom. The energy barriers for individual steps were explored using the biased first-principles molecular dynamics simulations to overcome the high reaction barrier. We explain the active sites and provide a comparison between the activation energy obtained by the application of two computational methods. Observing the rate-determining step, that is, oxo–oxo bond formation, S-doped graphene is the most effective. In contrast, N-doped graphene seems to be the least useful for oxygen evolution catalysis compared to the undoped graphene surface. B-doped graphene and P-doped graphene have an equivalent impact on the catalytic cycle.

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Section: Resultssupporting

confidence: 87%

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions

Priyadarsini

Mallik

2021

ACS Omega

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“…The DFT calculation is also a very powerful technique to predict metal-ion and metal-air batteries at bulk, surface, and interface structures emphasizing on the charge (ionic, electronic, and polaronic) transport mechanisms, thermodynamic stability, and their catalytic effect. 15,20,35,[44][45][46][47][48][49] Herein, we employed the DFT + U analysis to investigate the electronic properties, structural stability and lithium-ion diffusion pathways in the bulk and selected surface structures of the Li 2 MnSiO 4 cathode material in the rechargeable lithium-ion batteries. Detail analysis will also be given to rationalize the reason behind the superior surface conduction observed on the Li 2 MnSiO 4 (001) surface unlike the previously reported poor bulk Li 2 MnSiO 4 conductivity.…”

Section: Introductionmentioning

confidence: 99%

Fast 3D-lithium-ion diffusion and high electronic conductivity of Li₂MnSiO₄ surfaces for rechargeable lithium-ion batteries

et al. 2021

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Section: Sulfur Rechargeable Batteriesmentioning

confidence: 99%

Recent Advances in Boron‐ and Nitrogen‐Doped Carbon‐Based Materials and Their Various Applications

Thakur

Kurtyka

Majumder

et al. 2022

Adv Materials Inter

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Carbon, owing to its unique properties such as surface area, pore features, conductivity, and chemical and thermal stability, has found several applications in the field of sensors, energy storage, electrocatalysis, and hydrogen storage. However, the properties of pristine carbon are sometimes insufficient to meet the requirements of a particular application. Heteroatom co‐doping may not only enhance the surface area, improve the porosity, and enhance the redox activity, but it also increases stability. B, N heteroatom co‐doping has gained popularity as it is found to be an effective way to enhance the properties of porous carbon by influencing the physicochemical, electrochemical, and electrical properties, thereby widening its applications. In this review, the rational synthetic strategies that are used to produce B, N co‐doped carbon are described. Further, the charge conduction in such B, N co‐doped carbon‐based materials (including metal and metal‐free) is discussed in detail. Certain remarkable works representing the various applications of B, N co‐doped carbon in the area of electrocatalysis, energy storage (rechargeable batteries and supercapacitors), and sensors are also highlighted. Finally, the review ends with a discussion of the existing challenges and possible future directions of research on B, N co‐doped carbon.

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

Abstract: 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.

Cited by 19 publications

References 75 publications

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions

Fast 3D-lithium-ion diffusion and high electronic conductivity of Li₂MnSiO₄ surfaces for rechargeable lithium-ion batteries

Recent Advances in Boron‐ and Nitrogen‐Doped Carbon‐Based Materials and Their Various Applications

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

Abstract: 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.

Cited by 19 publications

References 75 publications

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions

Fast 3D-lithium-ion diffusion and high electronic conductivity of Li2MnSiO4 surfaces for rechargeable lithium-ion batteries

Recent Advances in Boron‐ and Nitrogen‐Doped Carbon‐Based Materials and Their Various Applications

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Fast 3D-lithium-ion diffusion and high electronic conductivity of Li₂MnSiO₄ surfaces for rechargeable lithium-ion batteries