Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain

T. Hussain; S. Chakraborty; A. De Sarkar; B. Johansson; R. Ahuja

doi:10.1063/1.4896503

Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain

T. Hussain, S. Chakraborty, A. De Sarkar, B. Johansson, R. Ahuja

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H2 molecules with H2 storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H2 molecules has been found ideal for practical H2 storage materials. © 2014 AIP Publishing LLC.

Original language	English
Article number	123903
Journal	Applied Physics Letters
Volume	105
Issue number	12
DOIs	https://doi.org/10.1063/1.4896503
Publication status	Published - 22 Sept 2014
Externally published	Yes

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title = "Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain",

abstract = "The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H2 molecules with H2 storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H2 molecules has been found ideal for practical H2 storage materials. {\textcopyright} 2014 AIP Publishing LLC.",

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T1 - Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain

AU - Hussain, T.

AU - Chakraborty, S.

AU - De Sarkar, A.

AU - Johansson, B.

AU - Ahuja, R.

PY - 2014/9/22

Y1 - 2014/9/22

N2 - The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H2 molecules with H2 storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H2 molecules has been found ideal for practical H2 storage materials. © 2014 AIP Publishing LLC.

AB - The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H2 molecules with H2 storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H2 molecules has been found ideal for practical H2 storage materials. © 2014 AIP Publishing LLC.

KW - Energy storage capacity External strains Functionalized Silicene

U2 - 10.1063/1.4896503

DO - 10.1063/1.4896503

M3 - Article

SN - 0003-6951

VL - 105

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 12

M1 - 123903

ER -

Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain

Abstract

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