NDLI: Improvement of methane uptake inside graphene sheets using nitrogen, boron and lithium-doped structures: A hybrid molecular simulation

Content Provider	Springer Nature Link
Author	Hassani, Atieh Mosavian, Mohammad Taghi Hamed Ahmadpour, Ali Farhadian, Nafiseh
Copyright Year	2017
Abstract	We investigated the storage capacity of methane on the pristine and doped graphene sheets using hybrid molecular dynamics - grand canonical Monte Carlo simulation method. Methane adsorption on two parallel graphene sheets with various distances was estimated at various pressures. According to the isotherm curves, the maximum amount of adsorbed methane was observed for graphene sheets with a distance layer of 1.2 nm. This optimum structure was further doped separately with lithium, nitrogen and boron atoms in various atomic percentages to examine methane storage contents. Results showed that lithium and nitrogen-doped graphene sheets could enhance the methane storage capacity of graphene sheets whereas boron did not have any significant effect on the methane uptake. The minimum content of dopant atoms for lithium and nitrogen was estimated as 1/12 (lithium atoms/carbon atoms) and 18.5 atomic percentage, respectively, to meet new DOE’s target for methane uptake.
Starting Page	876
Ending Page	884
Page Count	9
File Format	PDF
ISSN	02561115
Journal	Korean Journal of Chemical Engineering
Volume Number	34
Issue Number	3
e-ISSN	19757220
Language	English
Publisher	Springer US
Publisher Date	2016-12-07
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Methane Storage Graphene Sheets Doping Hybrid Simulation DOE Target Industrial Chemistry/Chemical Engineering Catalysis Materials Science Biotechnology
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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