EFFECT OF LITHIUM DOPING ON HYDROGEN ADSORPTION OF DEFECTED GRAPHENE: A FIRST-PRINCIPLES SUDY

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EISAPOUR ELNAZ; Hashemianzadeh Seyed Majid; KETABI SEPIDEH

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Journal: JOURNAL OF APPLIED CHEMISTRY Year:2016 | Volume:10 | Issue:37 Page(s): 61-68

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Information Journal Paper

Title

EFFECT OF LITHIUM DOPING ON HYDROGEN ADSORPTION OF DEFECTED GRAPHENE: A FIRST-PRINCIPLES SUDY

Author(s)

EISAPOUR ELNAZ | Hashemianzadeh Seyed Majid | KETABI SEPIDEH | Issue Writer Certificate

Keywords

HYDROGEN STORAGEQ2

DEFECTED GRAPHENEQ2

DENSITY FUNCTIONAL THEORYQ1

ADSORPTIONQ2

Abstract

HYDROGEN STORAGE capacity of DEFECTED GRAPHENE was studied by first-principles theory based on Density-functional calculations. ADSORPTION of molecular hydrogen on a DEFECTED GRAPHENE V2 (5-8-5) and lithium doped DEFECTED GRAPHENE V2 (5-8-5) was carried out. Hydrogen molecules are physisorbed on DEFECTED GRAPHENE V2 (5-8-5) with binding energy about 21–48 meV. Whereas the binding energies increase up to 150–152 meV in Li doped DEFECTED GRAPHENE. Charge-density analysis indicated that the increasing of binding energy is due to the charge transfer from the H2 molecule to Li. The results explain the enhancement of storage capacity observed in some experimental hydrogen ADSORPTION on DEFECTED GRAPHENE qualitatively.

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APA: Copy

EISAPOUR, ELNAZ, Hashemianzadeh, Seyed Majid, & KETABI, SEPIDEH. (2016). EFFECT OF LITHIUM DOPING ON HYDROGEN ADSORPTION OF DEFECTED GRAPHENE: A FIRST-PRINCIPLES SUDY. JOURNAL OF APPLIED CHEMISTRY, 10(37), 61-68. SID. https://sid.ir/paper/243311/en

Vancouver: Copy

EISAPOUR ELNAZ, Hashemianzadeh Seyed Majid, KETABI SEPIDEH. EFFECT OF LITHIUM DOPING ON HYDROGEN ADSORPTION OF DEFECTED GRAPHENE: A FIRST-PRINCIPLES SUDY. JOURNAL OF APPLIED CHEMISTRY[Internet]. 2016;10(37):61-68. Available from: https://sid.ir/paper/243311/en

IEEE: Copy

ELNAZ EISAPOUR, Seyed Majid Hashemianzadeh, and SEPIDEH KETABI, “EFFECT OF LITHIUM DOPING ON HYDROGEN ADSORPTION OF DEFECTED GRAPHENE: A FIRST-PRINCIPLES SUDY,” JOURNAL OF APPLIED CHEMISTRY, vol. 10, no. 37, pp. 61–68, 2016, [Online]. Available: https://sid.ir/paper/243311/en

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