Theoretical prediction of silicene as a new candidate for the anode of lithium-ion batteries

Seyed‐Talebi, Seyedeh Mozhgan; Kazeminezhad, Iraj; Beheshtian, Javad

doi:10.1039/c5cp04666a

Cited by 71 publications

(40 citation statements)

References 52 publications

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“…The corresponding binding energy is -2.41 eV, which is agreed with other previous works. 18,19,22 The second favorable adsorption site is the valley (V) site on top of the lower silicon atoms with the binding energies of -2.02 eV.…”

Section: Effect Of Strain On LI Adsorptionmentioning

confidence: 99%

“…[14][15][16][17] Similar to graphene, silicene provides a large surface area for adsorption and migration of Li. Theoretical studies have shown that the binding energy between Li and single-layer silicene is ~2.2 eV per Li atom while the barriers for Li diffusion are less than 0.4 eV, 18,19 much lower than that of Li diffusion on graphene. 20,21 Moreover, in contrast to crystalline silicon, silicene does not suffer from irreversible structural changes during lithiation and delithiation cycles and the associated change in the effective volume is small.…”

Section: Introductionmentioning

confidence: 99%

“…[18][19][20][21][22] Two diffusion pathways are considered, Li diffusion parallel to pristine silicene and through a silicene sheet.…”

Section: Introductionmentioning

confidence: 99%

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Strain enhanced lithium adsorption and diffusion on silicene

Wang

Luo

Yan³

et al. 2017

Phys. Chem. Chem. Phys.

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The performance of Li-ion batteries relies heavily on the capacity and stability of constituent electrodes. Recently synthesized 2D silicene has demonstrated excellent Li-ion capacity with high charging rates. To exploration of the external influences for battery performance, in this work, first-principles calculations are employed to investigate the effect of external strain on the adsorption and diffusion of Li on monolayer silicene. It is found that tensile strain could enhance Li binding on silicene.The diffusion barrier is also calculated and the results show that Li diffusion through silicene is facilitated by tensile strain, whereas the strain have limited effect on the energy barrier of diffusion parallel to the plane of pristine silicene. Our results suggest that silicene could be a promising electrode material for lithium ion batteries.3

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Section: Effect Of Strain On LI Adsorptionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Strain enhanced lithium adsorption and diffusion on silicene

Wang

Luo

Yan³

et al. 2017

Phys. Chem. Chem. Phys.

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“…Thus, silicene is also expected to be a good candidate for LIB electrodes because of its nature of low-dimensional silicon and structural similarity to graphene. In fact, theoretical studies have indicated that the binding energy between Li and silicene is 2.2 eV per Li atom and the barriers for Li diffusion are less than 0.6 eV, [17,18] much…”

mentioning

confidence: 99%

First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries

Wang

Liu

Huttula

et al. 2019

Int J of Quantum Chemistry

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As a close relative to graphene, silicene is advanced in high lithium capacity, yet attracting various manipulation strategies to promote its role in energy storage. Following grain boundary (GB) engineering route as widely used in graphene studies, in this work, first-principles calculations were performed to investigate adsorption and diffusion behaviors of lithium on silicene with GBs of 4j8 or 5j5j8 defects. In both GB forms, donation of the Li 2s electron to the GBs significantly increases the Li adsorption energy, whereas small energy barriers facilitate the Li migration on the silicene surface. Furthermore, the large hole of GB(4-8) also permits easy penetration of the Li ions through the defective silicene sieve. These important features demonstrate GBs are beneficial for enhancing capacity and charge speed of the Li batteries.Thus, superior anodes made of silicene with GBs are expected to serve a key solution for future energy storages. K E Y W O R D S first-principles simulations, grain boundary, lithium adsorption and diffusion, silicene 1 | INTRODUCTION The rechargeable lithium ion batteries (LIBs) are the predominant energy reservoirs in electric vehicles and portable electronics.However, future batteries require smaller LIB dimensions, lighter weights, along with higher energy densities. To meet these stringent requirements, extensive researches have been emphasized on explorations of the advanced electrode materials which can provide high charge capacity, long cyclic stability, high-rate capability, and safety. [1][2][3] Graphene and oxidized graphene have been found with higher capacities of 600 to 1000 mAh/g [4,5] than the bulk counterpart of graphite (372 mAh/g). [6] In analogy to these organic monolayers, other two-dimensional (2D) materials were also studied and considered as important candidates for the LIBs anodes. So far, explorations have been searched within naturally occurring species as graphdiyne, [7] molybdenum disulfide (MoS 2 ), [8] boron carbon nitride nanosheets, [9] and so on.The synthetic monolayers may also act as anode materials for Li storage. Recently, silicene, the silicon monolayer, has been synthesized on various metal substrates such as Ag, Ir, and ZrB 2 . [10][11][12][13] Preliminary results have shown that high Li capacity is feasible on nanostructured silicon (eg, silicon nanowires, [14,15] nanoparticles [16] ) but with small volume deformations of the matrices. Thus, silicene is also expected to be a good candidate for LIB electrodes because of its nature of low-dimensional silicon and structural similarity to graphene. In fact, theoretical studies have indicated that the binding energy between Li and silicene is 2.2 eV per Li atom and the barriers for Li diffusion are less than 0.6 eV, [17,18] much

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“…Portanto, o siliceno seria, a princípio, umótimo substituto do carbono noânodo. Além disso, a capacidade dô anodo das baterias atuais podem ser, teoricamente, melhorada com a substituição de carbono por outros materiais [13]. Dentre as diversas dificuldades encontradas em se propor novos materiais para oânodo, citam-se a grande expansão em volume, capacidade baixa de transporte de elétrons e diminuição da capacidade com o uso, mostrando deterioração durante os ciclos.…”

Section: Capítulo Introduçãounclassified

Investigação teórica de nanoestruturas do tipo grafeno para aplicação em baterias de íons de lítio

Ipaves¹,

Assali²

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A maior parte da energia consumida no mundo provém da queima de combustíveis fósseis, responsáveis pelo desenvolvimento da sociedade moderna, mas, também, por diversos danos ao meio ambiente. Desse modo, a exploração de fontes limpas e alternativas de energia renovável, tais como a solar e a eólica, tem ganhado grande importância e atenção dos pesquisadores nosúltimos anos. Entretanto, o armazenamento destas formas de energia precisa ser eficiente, para que possam ser utilizadas nos períodos de indisponibilidade da fonte. Neste sentido, as baterias são uma das mais eficazes formas de geração e armazenamento de energias renováveis. No entanto, seu uso aindaé limitado, principalmente para aplicação em veículos automotores, que são um dos responsáveis pela emissão de gases poluentes. O principal fator limitante está relacionadoàs baixas densidades energéticas nos materiais utilizados para compor os elementos das baterias modernas. O desenvolvimento experimental de novos materiais, para este fim,é um trabalho demorado e caro, de tal forma que métodos teóricos têm sido usados com sucesso para prever o comportamento de novos materiais, apropriados para utilização como componentes básicos das baterias. Neste projeto serão investigados, teoricamente, materiais nanoestruturados para aplicação como eletrodos de baterias deíons de lítio, uma das formas mais populares de baterias atualmente. Neste trabalho apresentamos as propriedades estruturais, eletrônicas e vibracionais da grafite e dos sistemas bidimensionais grafeno, SiC e CN utilizando cálculos ab initio baseados na teoria do funcional da densidade, onde se utilizou o método de pseudopotencial PAW (Projector Augmented Wave) e aproximação van der Waals (optB88-vdW) para o termo de troca-correlação. A grafite e o grafeno foram estu-dados para validar o método aplicado, o qual foi usado para estudar as estruturas de SiC (bicamadas) e CN (monocamada e bicamada) como possíveis nanomateriais para comporânodos de baterias deíons de lítio. Estudamos a adsorção de Li nas bicamadas de SiC em diferentes sítios encontrando a posição estável e as possíveis vantagens e desvantagens de utilizá-las comô anodos de baterias deíons de lítio. As estruturas CN não se mostraram ser sistemas viáveis, uma vez que são dinamicamente instáveis. No entanto, estudamos as propriedades de camadas de CN hidrogenadas, que são dinamicamente estáveis e possíveis candidatas para aplicação em baterias de lítio.

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Theoretical prediction of silicene as a new candidate for the anode of lithium-ion batteries

Cited by 71 publications

References 52 publications

Strain enhanced lithium adsorption and diffusion on silicene

Strain enhanced lithium adsorption and diffusion on silicene

First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries

Investigação teórica de nanoestruturas do tipo grafeno para aplicação em baterias de íons de lítio

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