Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material

T. Hussain; T. Adit Maark; A. De Sarkar; R. Ahuja

doi:10.1063/1.4772208

Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material

T. Hussain, T. Adit Maark, A. De Sarkar, R. Ahuja

School of Molecular Sciences

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

15 Citations (Scopus)

Abstract

Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle DFT. Molecular dynamics have confirmed the stability, while Bader charge analysis describes the bonding mechanism of OLi2 with CH. The binding energy of OLi2 on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi2 unit can adsorb up to six H2 molecules resulting into a storage capacity of 12.90wt. % with adsorption energies within the range of practical H2 storage application. © 2012 American Institute of Physics.

Original language	English
Journal	Applied Physics Letters
Volume	101
Issue number	24
DOIs	https://doi.org/10.1063/1.4772208
Publication status	Published - 10 Dec 2012

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title = "Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material",

abstract = "Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle DFT. Molecular dynamics have confirmed the stability, while Bader charge analysis describes the bonding mechanism of OLi2 with CH. The binding energy of OLi2 on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi2 unit can adsorb up to six H2 molecules resulting into a storage capacity of 12.90wt. % with adsorption energies within the range of practical H2 storage application. {\textcopyright} 2012 American Institute of Physics.",

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T1 - Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material

AU - Hussain, T.

AU - Adit Maark, T.

AU - De Sarkar, A.

AU - Ahuja, R.

PY - 2012/12/10

Y1 - 2012/12/10

N2 - Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle DFT. Molecular dynamics have confirmed the stability, while Bader charge analysis describes the bonding mechanism of OLi2 with CH. The binding energy of OLi2 on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi2 unit can adsorb up to six H2 molecules resulting into a storage capacity of 12.90wt. % with adsorption energies within the range of practical H2 storage application. © 2012 American Institute of Physics.

AB - Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle DFT. Molecular dynamics have confirmed the stability, while Bader charge analysis describes the bonding mechanism of OLi2 with CH. The binding energy of OLi2 on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi2 unit can adsorb up to six H2 molecules resulting into a storage capacity of 12.90wt. % with adsorption energies within the range of practical H2 storage application. © 2012 American Institute of Physics.

KW - Adsorption energies Bonding mechanism Charge analysis Functionalized Hydrogen storage capacities Hydrogen storage materials Storage capacity Uniform distribution Adsorption Binding energy Electronic structure Molecular dynamics Molecules Hydrogen storage

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DO - 10.1063/1.4772208

M3 - Article

VL - 101

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 24

ER -

Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material

Abstract

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