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theoretical study of so2 and so3 gas adsorption on graphene sulfonate
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نویسنده
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rostami esmael ,atashrooz jalleh ,kafaee dariush ,radpour askar
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منبع
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دومين كنگره ملي شيمي و نانوشيمي از پژوهش تا فناوري - 1398 - دوره : 2 - دومین کنگره ملی شیمی و نانوشیمی از پژوهش تا فناوری - کد همایش: 98190-56607 - صفحه:0 -0
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چکیده
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Graphene sulfonate and graphene sulfonate complex with so2 and so3 were optimized using dft/b3lyp+g(d,p) method and basis set. physical properties and thermodynamics data were reported and homo and lumo orbitals were calculated. according to findings so3 has stronger interaction with g-so3- compared to so2.
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کلیدواژه
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graphene sulfonate ,gas adsorption ,theoretical study ,density functional theory (dft) ,so2 ,so3
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آدرس
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, iran, , iran, , iran, , iran
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Authors
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