Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation

Mortazavi, Bohayra; Dianat, Arezoo; Cuniberti, Gianaurelio; Rabczuk, Timon

doi:10.1016/j.electacta.2016.08.027

Cited by 258 publications

(188 citation statements)

References 46 publications

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“…1 along with their hexagon hole densities. Periodic boundary conditions were applied in all directions with 20 Å vacuum layer between the sheets, in order to avoid the image-image interactions 23,24 . At the first step, the most favourable binding sites for each adatom (Li, Na, Mg and Al) were identified on the different borophene sheets (B1, B2, B3…”

Section: Methodsmentioning

confidence: 99%

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Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Mortazavi¹,

Rahaman²,

Ahzi³

et al. 2017

Applied Materials Today

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132

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Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting properties suitable for a wide variety of applications. In this investigation, we conducted extensive first-principles density functional theory simulations to explore the application of four different flat borophene films as anode materials for Al, Mg, Na or Li-ion batteries. In our modelling, first the strongest binding sites were predicted and next we gradually increased the adatoms coverage until the maximum capacity was reached. Bader charge analysis was employed to evaluate the charge transfer between the adatoms and the borophene films. Nudged elastic band method was also utilized to probe the ions diffusions. We calculated the average atom adsorption energies and open-circuit voltage profiles as a function of adatoms coverage. Our findings propose the flat borophene films as electrically conductive and thermally stable anode materials with ultra high capacities of 2480 mAh/g, 1640 mAh/g and 2040 mAh/g for Mg, Na or Li-ion batteries, respectively, which distinctly outperform not only the buckled borophene but also all other 2D materials. Our study may provide useful viewpoint with respect to the possible application of flat borophene films for the design of high capacity and light weight advanced rechargeable ion batteries.

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Section: Methodsmentioning

confidence: 99%

“…, silicene 23 and germanene 24 have specific capacities of 912 mAh/g, 954 mAh/g and 369 mAh/g respectively. Thus, the search for a novel 2D material that is suitable to be utilized as an anode material but with a higher capacity is still ongoing.…”

mentioning

confidence: 99%

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Mortazavi¹,

Rahaman²,

Ahzi³

et al. 2017

Applied Materials Today

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132

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Section: Applications Of Germanene and Functionalized Germanenementioning

confidence: 99%

“…Moreover, Mortazavi et al used the first‐principles density functional theory (DFT) method to calculate and compare Na or Li ion insertion on germanene films, in which they identified the most stable binding sites and binding energies of single Na or Li ions on germanene . As shown in Figure d, the hexagonal hollow sites display the maximum energy for either Na or Li atoms on germanene sheets.…”

Section: Applications Of Germanene and Functionalized Germanenementioning

confidence: 99%

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Recent Progress on Germanene and Functionalized Germanene: Preparation, Characterizations, Applications, and Challenges

Liu

et al. 2019

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A new family of single‐atom‐thick 2D germanium‐based materials with graphene‐like atomic arrangement, germanene and functionalized germanene, has attracted intensive attention due to their large bandgap and easily tailored electronic properties. Unlike carbon atoms in graphene, germanium atoms tend to adopt mixed sp2/sp3 hybridization in germanene, which makes it chemically active on the surface and allows its electronic states to be easily tuned by chemical functionalization. Impressive achievements in terms of the applications in energy storage and catalysis have been reported by using germanene and functionalized germanene. Herein, the fabrication of epitaxial germanene on different metallic substrates and its unique electronic properties are summarized. Then, the preparation strategies and the fundamental properties of hydrogen‐functionalized germanene (germanane or GeH) and other ligand‐terminated forms of germanene are presented. Finally, the progress of their applications in energy storage and catalysis, including both experimental results and theoretical predictions, is analyzed.

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Germanene

Ahamed¹,

Anwar²

2020

Monoelements

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Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation

Cited by 258 publications

References 46 publications

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Recent Progress on Germanene and Functionalized Germanene: Preparation, Characterizations, Applications, and Challenges

Germanene

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