Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations
作者： Ali Shokuhi Rad , Nazanin Nasimi , Maryam Jafari , Dorsa Sadeghi Shabestari , Elahe Gerami
DOI: 10.1016/J.SNB.2015.06.019
关键词:
摘要: … We used density functional theory studies (DFT) in terms of energetic and electronic properties to assess the aptitude of polypyrrole fragment (3PPy) as a gas sensor toward SO 2 , NH 3 …
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