First-principles simulations of lithiation–deformation behavior in silicon nanotube electrodes

Chen, Bingbing; Chu, Shiyong; Cai, Rui; Wei, Shenying; Hu, Rong; Zhou, Jianqiu

doi:10.1016/j.commatsci.2016.06.007

Cited by 38 publications

(4 citation statements)

References 48 publications

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“…The discovery of nanotechnology and nanomaterials over the last decade has immensely accelerated the process and development of ion-batteries by offering high-performance electrodes (Ahmadi Peyghan et al, 2013 ; Peyghan et al, 2013 ; Shao et al, 2015 ; Jeong et al, 2016 ; Jiang et al, 2016 ). Nanomaterials such as graphene, fullerenes, nanocones, nanoeggs, graphenylene, and nanotubes, have been investigated for application as nano-electrodes (Peyghan and Noei, 2014 ; Chen et al, 2016 ; Gurung et al, 2016 ). According to Lee et al ( 2010 ), carbon nanotubes have shown superior lithium capacities and energy storage more than graphite.…”

Section: Introductionmentioning

confidence: 99%

Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations

et al. 2021

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Lithium-ion batteries (LIBs) have displayed superior performance compared to other types of rechargeable batteries. However, the depleting lithium mineral reserve might be the most discouraging setback for the LIBs technological advancements. Alternative materials are thus desirable to salvage these limitations. Herein, we have investigated using first-principles DFT simulations the role of polypyrrole, PP functionalization in improving the anodic performance of boron nitride nanosheet, BNNS-based lithium-ion batteries and extended the same to sodium, beryllium, and magnesium ion batteries. The HOMO-LUMO energy states were stabilized by the PP functional unit, resulting in a significantly reduced energy gap of the BNNS by 45%, improved electronic properties, and cell reaction kinetics. The cell voltage, ΔEcell was predicted to improve upon functionalization with PP, especially for Li-ion (from 1.55 to 2.06 V) and Na-ion (from 1.03 to 1.37 V), the trend of which revealed the influence of the size and the charge on the metal ions in promoting the energy efficiency of the batteries. The present study provides an insight into the role of conducting polymers in improving the energy efficiency of metal-ion batteries and could pave the way for the effective design of highly efficient energy storage materials.

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Section: Introductionmentioning

confidence: 99%

Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations

et al. 2021

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“…They reported that although carbon nanotubes are not appropriate for transistors action, silicene nanotubes, based on rolled-up silicene sheets, are applicable material because of having intrinsic band gap and silicene nanotube field effect transistor can switch between ON and OFF states [36]. Unlike intense studies on the mechanical and electronic feature of silicon nanotubes [37][38][39][40], limited research has been devoted to the thermal properties of silicene nanotubes until now. Therefore, because of the broad potential application of silicene-based nano-devices, studying the thermal transport behavior of silicene nanotubes and engineering its thermal conduction properties to use for a diverse range of applications may be an exciting challenge.…”

Section: Introductionmentioning

confidence: 99%

Thermal transport in silicene nanotubes: Effects of length, grain boundary and strain

Khalkhali

Khoeini

Rajabpour

2019

International Journal of Heat and Mass Transfer

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Thermal transport behavior in silicene nanotubes has become more important due to the application of these promising nanostructures in the engineering of next-generation nanoelectronic devices. We apply non-equilibrium molecular dynamics (NEMD) simulations to study the thermal conductivity of silicene nanotubes with different lengths and diameters. We further explore the effects of grain boundary, strain, vacancy defect, and temperature in the range of 300-700 K on the thermal conductivity. Our results indicate that the thermal conductivity varies with the length approximately in the range of 24-34 W/m.K but exhibits insensitivity to the diameter and chirality. Besides, silicene nanotubes consisting of the grain boundary exhibit nearly 30% lower thermal conductivity compared with pristine ones. We discuss the underlying mechanism for the conductivity suppression of the system consisting of the grain boundary by calculating the phonon power spectral density. We find that by increasing the defect concentration and temperature, the thermal conductivity of the system decreases desirably. Moreover, for strained nanotubes, we observe unexpected changes in the thermal conductivity, so that the conductivity first increases significantly with tensile strain and then starts to decrease. The maximum thermal conductivity for the armchair and zigzag edge tubes appears at the strains about 3% and 5%, respectively, which is about 28% more than that of the unstrained structure.

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“…In previous works, potential of some compounds such as germanium, transition metals and silicon for anode electrode have been examined. [24][25][26][27][28][29][30][31][32][33] In previous works the potential and capacities of nanoelectrods have been investigated and obtained results shown that nanotubes and nanocages have higher valences and energy capacitor than the graphite. [34][35][36][37][38][39][40][41][42][43][44] In previous studies, results confirmed that hydrogenation, adoption and functionalization of nanostructures improved their performances as anode materials in metal-ion batteries.…”

Section: Introductionmentioning

confidence: 99%

Possibility of C38 and Si19Ge19 Nanocages in Anode of Metal Ion Batteries: Computational Examination

Bie¹,

Siddiqui²,

Razavi³

et al. 2018

ACSi

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In this study, the potential of C38 and Si19Ge19 as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated. Obtained results showed that Si19Ge19 as anode electrode in metal-ion batteries has higher potential than C38 ca 0.18 V. Calculated results illustrated that K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries ca 0.15 and 0.31 V, respectively. Results showed that halogen adoption increased the cell voltage of studied metal-ion batteries ca 1.5-2.2 V. Results show that, Vcell values of studied metal-ion batteries in water are higher than gas phase ca 0.46 V. Finally it can be concluded that F-doped Si18Ge19 as anode electrode in K-ion battery has the highest performance and it can be proposed as novel metal-ion batteries with high performance.

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First-principles simulations of lithiation–deformation behavior in silicon nanotube electrodes

Cited by 38 publications

References 48 publications

Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations

Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations

Thermal transport in silicene nanotubes: Effects of length, grain boundary and strain

Possibility of C38 and Si19Ge19 Nanocages in Anode of Metal Ion Batteries: Computational Examination

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