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Effect of Lithium Doping on Hydrogen Adsorption of Defected Graphene: A First-Principles Sudy
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نویسنده
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Eisapour Elnaz ,Hashemianzadeh Majid ,Ketabi Sepideh
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منبع
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شيمي كاربردي روز - 2016 - دوره : 10 - شماره : 37 - صفحه:63 -70
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چکیده
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Hydrogen storage capacity of defected graphene was studied by first-principles theory based on densityfunctionalcalculations. adsorption of molecular hydrogen on a defected graphene v2(5-8-5) and lithiumdoped defected graphene v2(5-8-5) was carried out. hydrogen molecules are physisorbed on defectedgraphene 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 bindingenergy is due to the charge transfer from the h2 molecule to li . the results explain the enhancement ofstorage capacity observed in some experimental hydrogen adsorption on defected graphene qualitatively.
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کلیدواژه
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Hydrogen storage ,defected graphene ,Density Functional Theory ,adsorption.
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آدرس
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iran university of science and technology, Department of Chemistry, Molecular Simulation Research Laboratory, ایران, iran university of science and technology, Department of Chemistry, Molecular Simulation Research Laboratory, ایران, Islamic Azad University, East Tehran Branch, Department of Chemistry, ایران
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Authors
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