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investigation of n-doped graphene as an absorbent for some gases: a dft study
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نویسنده
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yousefian z. ,taheri mahboobeh mohammad
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منبع
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سومين كنفرانس ملي نانو ساختارها: علوم و مهندسي نانو - 1398 - دوره : 3 - سومین کنفرانس ملی نانو ساختارها: علوم و مهندسی نانو - کد همایش: 98190-84934 - صفحه:0 -0
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چکیده
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At the present theoretical study, dft calculations were performed for elucidating the reaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, homo, lumo, band gap energy (eg) and finding the most active nitrogen-doped graphene sheet )n-g( for absorption h2s, ch4, n2 and co2 gases. finally it found that nitrogen-doped graphene absorbs most of the h2s gas.
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کلیدواژه
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at the present theoretical study ,dft calculations were performed for elucidating the reaction ,absorption energy and the quantum molecular descriptors including electronic chemical potential ,chemical hardness ,homo ,lumo ,band gap energy (eg) and finding the most active nitrogen-doped graphene sheet )n-g( for absorption h2s ,ch4 ,n2 and co2 gases. finally it found that nitrogen-doped graphene absorbs most of the h2s gas.
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آدرس
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, iran, , iran
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Authors
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