شماره ركورد كنفرانس :
5386
عنوان مقاله :
Investigation of N-doped Graphene as an absorbent for some gases: A DFT Study
پديدآورندگان :
Yousefian Z. Petroleum Industry (RIPI), Tehran, Iran , Taheri Mahboobeh Mohammad Petroleum Industry (RIPI), Tehran, Iran
كليدواژه :
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.
عنوان كنفرانس :
سومين كنفرانس ملي نانو ساختارها: علوم و مهندسي نانو
چكيده فارسي :
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.
