Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
نویسندگان
چکیده
منابع مشابه
DFT study of carbon dioxide capture on functionalized graphane sheets
CO2 capture and storage is a potential means to alleviate global warming and ocean acidification. Herein, CO2 capture with various functionalized graphanes and the effects of functional groups are investigated by density functional theory (DFT). Our results show that CO2 adsorbs weakly on a bare graphane sheet, and absorbs slightly better when functionalized with P-substituted graphane, and inc...
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Carbon dioxide (CO2) adsorption on unfunctionalized and amino-functionalized SBA-3 materials are investigated and compared in this study. The synthesized materials are characterized by various techniques such as X-ray diffraction (XRD), Brunauer-Emmet-Teller (BET) method, Fourier transform infrared (FT-IR) and Scanning electron microscopy (SEM).The isotherms of these materials have been measure...
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Density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). This study is conducted at B3LYP/6-31G* level of theory. Sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. Both internal and external adsorption on nanotubes is increased with the angle of interact...
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Fine particles Silicoaluminophosphate-34 were synthesized by hydrothermal sol-gel method. The effect of crystallization time, as one of the important synthesis factors on particle size and crystallinity, kinetic and equilibrium adsorption, and selectivity of CO2 / CH4 has been studied in this work. The adsorption isotherms are obtained at mod...
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density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). this study is conducted at b3lyp/6-31g* level of theory. sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. both internal and external adsorption on nanotubes is increased with the angle of interact...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4736568