Mechanical properties and role of 2D alkynyl carbon monolayers in the progress of lithium-air batteries

Ertekin, Nilüfer; Rezaee, Sasan; Azizi, Babak

doi:10.1016/j.est.2023.108558

Cited by 7 publications

(1 citation statement)

References 64 publications

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“…Numerical simulations, when compared with experimental approaches, not only have the capability to reveal atomic, molecular, and sub-atomic behaviors but also serve as a cost-effective method [49]. Previous research suggests that computational simulations are a suitable technique for studying and predicting the attributes of nanostructures [24,[50][51][52][53][54]. In this context, the current study utilized the DFT method, a precise computational technique, to acquire the properties of doped h-BAs.…”

Section: Dft Simulationsmentioning

confidence: 99%

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

Ertekin

2024

Phys. Scr.

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The present study investigates the impact of P doping and stretching loads on phonon dispersion, electronic properties, and optical characteristics of P-doped hexagonal boron arsenide (h-BAs(1-x)Px), where the doping level x varies from 0 to 1, employing the density functional theory (DFT) method. The findings reveal that the chemical bonds in h-BAs(1-x)Px monolayers are indeed covalent. Furthermore, an increase in P concentration from 0.0% to 100% leads to enhancement in the band gap, approximately 18.42%. However, regardless of variations in P concentration or the application of tensile strains up to 4%, the electronic nature of h-BAs(1-x)Px remains unaltered. These monolayers continue to exhibit characteristics of a direct band gap semiconductor at the K wave vector. On the other hand, there exists an intricate interplay between strain and optical properties. Investigating the dielectric functions, absorption coefficient, refractive index, and reflectivity coefficient of h-BAs(1-x)Px monolayers provides insights into their behavior in the ultraviolet spectrum.

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Section: Dft Simulationsmentioning

confidence: 99%

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

Ertekin

2024

Phys. Scr.

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Hierarchically Interconnected 3D Catalyst Structure of Porous Multi‐Metal Oxide Nanofibers for High‐Performance Li–O₂ Batteries

Lee,

Jo,

Zhang

et al. 2024

Small Methods

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Non‐aqueous lithium‐oxygen batteries (LOBs) have emerged as a promising candidate due to their high theoretical energy density and eco‐friendly cathode reaction materials. However, LOBs still suffer from high overpotential and poor cycling stability resulting from difficulties in the decomposition of discharge reaction Li2O2 products. Here, a 3D open network catalyst structure is proposed based on highly‐thin and porous multi‐metal oxide nanofibers (MMONFs) developed by a facile electrospinning approach coupled with a heat treatment process. The developed hierarchically interconnected 3D porous MMONFs catalyst structure with high specific surface area and porosity shows the enhanced electrochemical reaction kinetics associated with Li2O2 formation and decomposition on the cathode surface during the charge and discharge processes. The uniquely assembled cathode materials with MMONFs exhibit excellent electrochemical performance with energy efficiency of 82% at a current density of 50 mA g−1 and a long‐term cycling stability over 100 cycles at 200 mA g−1 with a cut‐off capacity of 500 mAh g−1. Moreover, the optimized cathode materials exhibit a remarkable energy density of 1013 Wh kg−1 at the 100th discharge and charge cycle, which is nearly four times higher than that of C/NMC721, which has the highest energy density among the cathode materials currently used in electric vehicles.

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Design, construction, and testing of an exploding wire pulsed plasma system for generating shock waves in industrial applications

Akbari Nasaji,

Habibi,

Amrollahi

2024

Radiation Physics and Chemistry

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Mechanical properties and role of 2D alkynyl carbon monolayers in the progress of lithium-air batteries

Cited by 7 publications

References 64 publications

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

Hierarchically Interconnected 3D Catalyst Structure of Porous Multi‐Metal Oxide Nanofibers for High‐Performance Li–O₂ Batteries

Design, construction, and testing of an exploding wire pulsed plasma system for generating shock waves in industrial applications

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Mechanical properties and role of 2D alkynyl carbon monolayers in the progress of lithium-air batteries

Cited by 7 publications

References 64 publications

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

Hierarchically Interconnected 3D Catalyst Structure of Porous Multi‐Metal Oxide Nanofibers for High‐Performance Li–O2 Batteries

Design, construction, and testing of an exploding wire pulsed plasma system for generating shock waves in industrial applications

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Product

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Hierarchically Interconnected 3D Catalyst Structure of Porous Multi‐Metal Oxide Nanofibers for High‐Performance Li–O₂ Batteries