THFS-carbon: a theoretical prediction of metallic carbon allotrope with half-auxeticity, planar tetracoordinate carbon, and potential application as anode for sodium-ion batteries

Li, Tiankai; Ye, Xiaojuan; Meng, Lan; Liu, Chun-Sheng

doi:10.1039/d3cp01499a

Cited by 2 publications

(3 citation statements)

References 53 publications

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“…n is the number of C atoms in the unit cell. By using the same method in the same procedure, its E coh (−8.48 eV/atom) is higher than those of popgraphene (−8.97 eV/atom) and graphene (−9.23 eV/atom) 14,45 but smaller than those of THFS-carbon (−7.79 eV/atom), 16 penta-graphene (−8.35 eV/atom), 46 and T-carbon (−7.92 eV/atom). 47 In addition, the E coh of TOD-graphene is close to those of FSL-graphene (−8.50 eV/atom) and synthesized graphdiyne (−8.49 eV/ atom), 17,48 demonstrating the significant potential for the experimental synthesis of TOD-graphene.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Up to now, some 2D materials have sprung up as potential anode materials for rechargeable batteries. − Among them, the 2D carbon allotropes with nonhexagonal rings display the advantages of ultrahigh specific surface area, outstanding conductivity, and excellent mechanical properties. , For example, H d -graphene, OPGs, popgraphene, ψ-graphene, THFS-carbon, FSL-graphene, Me-graphene, net-τ, QPHT-graphene, and thgraphene exhibit high performances as the anode materials for metal-ion batteries (MIBs). However, only few of them possess excellent reactivity toward K. The research on 2D metallic carbon as an anode for PIBs is still in infancy .…”

Section: Introductionmentioning

confidence: 99%

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Two-Dimensional TOD-Graphene in a Honeycomb–Kagome Lattice: A High-Performance Anode Material for Potassium-Ion Batteries

Yang,

Wang,

Dai

et al. 2024

J. Phys. Chem. C

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The giant delocalized π-electron system in pristine graphene is a double-edged sword; i.e., it gives rise to high electrical conductivity but results in chemical inertness. Therefore, graphene cannot be directly used as an anode for alkali metal-ion batteries due to its poor ion adsorption capacity. We propose a two-dimensional carbon allotrope (named TOD-graphene) with a combined kagome− honeycomb lattice. The robust energetic, dynamic, thermodynamic, and mechanical stabilities of TOD-graphene indicate the feasibility of the synthesis. The introduction of the kagome topology can disrupt the π-bonding network, thereby enhancing the surface reactivity. Its inherent metallicity and remarkable surface activity render TODgraphene a promising anode material for high-performance potassium-ion batteries (PIBs). The TOD-graphene monolayer is characterized by high energy density (theoretical specific capacity of 1115.8 mA h g −1 ), good rate performance (diffusion barrier of 0.36 eV), and low output voltage (average open-circuit voltage of 0.52 V). In the presence of electrolytes, there is an apparent enhancement of K adsorption and diffusion capabilities. Moreover, bilayer TOD-graphene significantly affects both the adsorption strength and the mobility of K. These findings demonstrate that TOD-graphene is an excellent anode material for PIBs.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Two-Dimensional TOD-Graphene in a Honeycomb–Kagome Lattice: A High-Performance Anode Material for Potassium-Ion Batteries

Yang,

Wang,

Dai

et al. 2024

J. Phys. Chem. C

Self Cite

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“…Carbon materials in porous carbon, nanowires, and nanofibers have been highly considered for electrochemical energy storage due to their good chemical stability, high electronic conductivity, and large specific surface area [134][135][136]. This has led to using carbon materials for supercapacitors, lithium-ion, and sodium-ion batteries [28,137,138]. Notably, heteroatom doping and manipulation of the dimensionality of carbon materials have achieved significantly high energy density in supercapacitors [139].…”

Section: Performance Of Carbon Materials As Battery Electrodesmentioning

confidence: 99%

Transforming Waste into Wealth: Advanced Carbon-Based Electrodes Derived from Refinery and Coal By-Products for Next-Generation Energy Storage

Ferdous,

Shah,

Shah

et al. 2024

Molecules

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This comprehensive review addresses the need for sustainable and efficient energy storage technologies against escalating global energy demand and environmental concerns. It explores the innovative utilization of waste materials from oil refineries and coal processing industries as precursors for carbon-based electrodes in next-generation energy storage systems, including batteries and supercapacitors. These waste-derived carbon materials, such as semi-coke, coal gasification fine ash, coal tar pitch, petroleum coke, and petroleum vacuum residue, offer a promising alternative to conventional electrode materials. They present an optimal balance of high carbon content and enhanced electrochemical properties while promoting environmental sustainability through effectively repurposing waste materials from coal and hydrocarbon industries. This review systematically examines recent advancements in fabricating and applying waste-derived carbon-based electrodes. It delves into the methodologies for converting industrial by-products into high-quality carbon electrodes, with a particular emphasis on carbonization and activation processes tailored to enhance the electrochemical performance of the derived materials. Key findings indicate that while higher carbonization temperatures may impede the development of a porous structure, using KOH as an activating agent has proven effective in developing mesoporous structures conducive to ion transport and storage. Moreover, incorporating heteroatom doping (with elements such as sulfur, potassium, and nitrogen) has shown promise in enhancing surface interactions and facilitating the diffusion process through increased availability of active sites, thereby demonstrating the potential for improved storage capabilities. The electrochemical performance of these waste-derived carbon materials is evaluated across various configurations and electrolytes. Challenges and future directions are identified, highlighting the need for a deeper understanding of the microstructural characteristics that influence electrochemical performance and advocating for interdisciplinary research to achieve precise control over material properties. This review contributes to advancing electrode material technology and promotes environmental sustainability by repurposing industrial waste into valuable resources for energy storage. It underscores the potential of waste-derived carbon materials in sustainably meeting global energy storage demands.

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THFS-carbon: a theoretical prediction of metallic carbon allotrope with half-auxeticity, planar tetracoordinate carbon, and potential application as anode for sodium-ion batteries

Abstract: Two-dimensional (2D) carbon materials integrated with planar tetracoordinate carbon (ptC) and negative Poisson’s ratio (NPR) provide a cornerstone for constructing multifunctional energy-storage devices. As a typical 2D carbon material, the...

Cited by 2 publications

References 53 publications

Two-Dimensional TOD-Graphene in a Honeycomb–Kagome Lattice: A High-Performance Anode Material for Potassium-Ion Batteries

Two-Dimensional TOD-Graphene in a Honeycomb–Kagome Lattice: A High-Performance Anode Material for Potassium-Ion Batteries

Transforming Waste into Wealth: Advanced Carbon-Based Electrodes Derived from Refinery and Coal By-Products for Next-Generation Energy Storage

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