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Nano porous graphene for gas purification: A quantum chemical investigation

عنوان مقاله: Nano porous graphene for gas purification: A quantum chemical investigation
شناسه ملی مقاله: ISPTC18_101
منتشر شده در هجدهمین همایش شیمی فیزیک ایران در سال 1394
مشخصات نویسندگان مقاله:

M Ghiasi - Facualty of Physics& Chemistry, Department of Chemistry, Alzahra University, Tehran, Iran
P Zeinali - Facualty of Physics& Chemistry, Department of Chemistry, Alzahra University, Tehran, Iran

خلاصه مقاله:
In the present study the adsorption of some gas molecule such as H2S and CO2 on porousgraphene using first principles density functional theory calculation have been investigated.The adsorption geometries, adsorption energies, charge transfer and electronic bandstructures are obtained. The results of our study propose using porous graphene sheet ashighly efficient and highly selective membranes for gas separations.

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/552560/