Nitrogenated holey graphene C2N monolayer anodes for lithium- and sodium-ion batteries with high performance

Wu, Donghai; Yang, Baocheng; Chen, Houyang; Ruckenstein, Eli

doi:10.1016/j.ensm.2018.09.001

Cited by 101 publications

(59 citation statements)

References 43 publications

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“…Moreover, due to these unique pores, C 2 N itself can be used as a catalyst as well as a support, which can strongly bind large amounts of single metal atoms. The large corpus of predictive data obtained from theoretical modelling provided important information to material chemists to perform more sensible experiments to outperform the current benchmark materials used in various applications using C 2 N. [ 78–100 ]…”

Section: Intrinsic Features Of C2nmentioning

confidence: 99%

C₂N: A Class of Covalent Frameworks with Unique Properties

et al. 2020

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C 2 N is a unique member of the C n N m family (carbon nitrides), i.e., having a covalent structure that is ideally composed of carbon and nitrogen with only 33 mol% of nitrogen. C 2 N, with a stable composition, can easily be prepared using a number of precursors. Moreover, it is currently gaining extensive interest owing to its high polarity and good thermal and chemical stability, complementing carbon as well as classical carbon nitride (C 3 N 4) in various applications, such as catalysis, environmental science, energy storage, and biotechnology. In this review, a comprehensive overview on C 2 N is provided; starting with its preparation methods, followed by a fundamental understanding of structure-property relationships, and finally introducing its application in gas sorption and separation technologies, as supercapacitor and battery electrodes, and in catalytic and biological processes. The review with an outlook on current research questions and future possibilities and extensions based on these material concepts is ended.

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Section: Intrinsic Features Of C2nmentioning

confidence: 99%

C₂N: A Class of Covalent Frameworks with Unique Properties

et al. 2020

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“…We then calculate its capacity, which is assessed by following steps: 1) K atoms are added one by one on the stable sites until it achieves saturation to grasp the optimal adsorption layer, and 2) K atomic layers are added on both sides of graphene one by one. Then, we adopt the average adsorption energy E ave to evaluate the stability of multilayer adsorption of K atoms on graphene [ 6,13 ]

E_{ave} = (E_{K_{y (n +1)} G} - E_{K_{y n} G} - y E_{K}) / y

where

E_{K_{y (n +1)} G}

and

E_{K_{y n} G}

are total energies of the graphene monolayer with n +1 and n layers of K atoms, respectively. y is the number of adatoms in the ( n +1)th layer.…”

Section: Resultsmentioning

confidence: 99%

“…[ 4 ] Later, first‐principles computations confirmed the unstable adsorption of Li ions on a defect‐free graphene. [ 5 ] Usually, strategies, such as functionalization, [ 6 ] introducing defects [ 7 ] in graphene, reshaping its structure, [ 8 ] and constructing graphene‐based composites, [ 9 ] were employed to promote its performance in energy storage. However, defects in graphene boost the formation of the unstable solid electrolyte interface in batteries, [ 10 ] leading to the fast power loss and safety issues.…”

Section: Introductionmentioning

confidence: 99%

New Findings on an Old Question: Can Defect‐Free Graphene Monolayers be Superior Metal‐Ion Battery Anodes?

Yang

Chen

et al. 2020

Advanced Sustainable Systems

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Graphene has numerous extraordinary properties and applications, ranging from water purification to energy storage. Previous studies identified that defect‐free graphene monolayers cannot be adopted as lithium‐ion battery anodes. Approaches, such as functionalization and introducing defects in graphene, have been employed to improve its performance in energy storage. However, defects in graphene boost dendrite growth, resulting in safety issues and fast power losses in batteries. Herein, by adopting state‐of‐the‐art first‐principles calculations, orbital theory, and transition state theory, it is found that defect‐free graphene monolayers are a promising potassium‐ion battery (KIB) anodes, however, they cannot be employed as lithium‐/sodium‐/magnesium‐/calcium‐/zinc‐/aluminum‐ion battery anodes. The evidence of adsorption energy and electron transfer indicates that van der Waals interactions dominate the adsorption of K atoms while delocalized electrons neutralize repulsion between K ions. The KIB anode delivers a high capacity of 1487.7 mA h g−1 and ultrafast charging/discharging rates. Transition state theory results demonstrate that its ultrahigh classic diffusion constants achieve 2.36 × 1011/1.55 × 109 s−1, its Wigner zero‐point‐energy‐/tunneling‐corrected diffusion constants approach 2.38 × 1011/1.56 × 109 s−1, and its low quantum‐mechanical tunneling effects are 0.67%/0.72% under the low/high concentration diffusion of K ions at room temperature. This work offers a more comprehensive understanding of defect‐free graphene.

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“…The study of Hussain et al on C 2 N- h 2D showed that despite the pyridinic nitrogen, which facilitates Li storage, the high initial Li adsorption energy would result in poor battery performance [ 16 ]. By using a “pair of particle (metals) model,” Wu et al [ 49 ] carried out a DFT study on C 2 N for LIBs and SIBs to show that C 2 N monolayer can achieve a capacity of 2939 and 2469 mAh g −1 for LIBs and SIBs with low diffusion barrier and an OCV of 0.45 V [ 16 ]. Liu et al carried out a DFT study on different C 3 N compositions (C 3 N, C 2.67 N, and C 3.33 N) and showed that the drop in capacity experience by Xu et al [ 50 ] was due to ineffective intercalation of Li.…”

Section: Dft-guided Studies Of Cnbms For Energy Storage Devicesmentioning

confidence: 99%

“…The study of Hussain et al on C 2 N-h2D showed that despite the pyridinic nitrogen, which facilitates Li storage, the high initial Li adsorption energy would result in poor battery performance [16]. By using a "pair of particle (metals) model," Wu et al [49] carried out a DFT study on C 2 N for LIBs and SIBs to show that C 2 N monolayer can achieve a capacity of 2939 and 2469 mAh g − (Fig. 7c), operated at a low open-circuit potential of 0.12 V, and displayed superior electronic conductivity [40].…”

mentioning

confidence: 99%

DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review

et al. 2020

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Carbon nitrides (including CN, C2N, C3N, C3N4, C4N, and C5N) are a unique family of nitrogen-rich carbon materials with multiple beneficial properties in crystalline structures, morphologies, and electronic configurations. In this review, we provide a comprehensive review on these materials properties, theoretical advantages, the synthesis and modification strategies of different carbon nitride-based materials (CNBMs) and their application in existing and emerging rechargeable battery systems, such as lithium-ion batteries, sodium and potassium-ion batteries, lithium sulfur batteries, lithium oxygen batteries, lithium metal batteries, zinc-ion batteries, and solid-state batteries. The central theme of this review is to apply the theoretical and computational design to guide the experimental synthesis of CNBMs for energy storage, i.e., facilitate the application of first-principle studies and density functional theory for electrode material design, synthesis, and characterization of different CNBMs for the aforementioned rechargeable batteries. At last, we conclude with the challenges, and prospects of CNBMs, and propose future perspectives and strategies for further advancement of CNBMs for rechargeable batteries.

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Nitrogenated holey graphene C2N monolayer anodes for lithium- and sodium-ion batteries with high performance

Cited by 101 publications

References 43 publications

C₂N: A Class of Covalent Frameworks with Unique Properties

C₂N: A Class of Covalent Frameworks with Unique Properties

New Findings on an Old Question: Can Defect‐Free Graphene Monolayers be Superior Metal‐Ion Battery Anodes?

DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review

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Nitrogenated holey graphene C2N monolayer anodes for lithium- and sodium-ion batteries with high performance

Cited by 101 publications

References 43 publications

C2N: A Class of Covalent Frameworks with Unique Properties

C2N: A Class of Covalent Frameworks with Unique Properties

New Findings on an Old Question: Can Defect‐Free Graphene Monolayers be Superior Metal‐Ion Battery Anodes?

DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review

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C₂N: A Class of Covalent Frameworks with Unique Properties

C₂N: A Class of Covalent Frameworks with Unique Properties