14 مرداد 1399
ابراهيم محمدي منش

ابراهیم محمدی منش

مرتبه علمی: استادیار
نشانی: ملایر- کیلومتر 5 جاده اراک- پردیس دانشگاه ملایر- دانشکده علوم- گروه فیزیک
تحصیلات: دکترای تخصصی / فیزیک حالت جامد
تلفن: 081-32355404
دانشکده: علوم پایه

مشخصات پژوهش

عنوان
Cu- and CuO-decorated graphene as a nanosensor for H2S detection at room temperature
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
Graphene; Electrical conductance; Hydrogen sulfide; Copper oxide; Nanosensor; Density Functional Theory (DFT)
سال
2015
مجله SURFACE SCIENCE
پژوهشگران ابراهیم محمدی منش

چکیده

In this paper, the adsorption mechanism, density of states, charge population analysis and electrical conductance at room temperature are investigated for the detection of hydrogen sulfide (H2S) gas by pure, and Cu- and CuO-decorated graphene sheets (GS). All calculations are done using density functional theory. Results demonstrate that a CuO-GS structure has higher binding energy with H2S than Cu-GS, and GS. Moreover, the investigated density of states show that orbital hybridization is obviously different between the H2S and Cu-GS, and the H2S and CuO-GS, while there is no evidence for hybridization between the H2S gas and the GS. Furthermore, to find the best nanosensor, electrical conductance of all the possible configurations before and after H2S adsorption at room temperature is computationally investigated. The obtained results illustrate that electrical conductance of the CuO-GS is significantly changed by H2S gas adsorption. So, in normal conditions and at room temperature, the CuO-GS system has more favorable features in the detection of H2S than the GS, and Cu-GS structures