Cu- and CuO-decorated graphene as a nanosensor for H sub(2)S detection at room temperature

• Published in: Surface science Vol. 636; pp. 36 - 41
• Main Authors: Mohammadi-Manesh, E, Vaezzadeh, M, Saeidi, M
• Format: Journal Article
• Language: English
• Published: 01.06.2015
• Subjects: Adsorption; Copper; COPPER OXIDE; Density functional theory; Density of states; ELECTRICAL CONDUCTIVITY; Electrical resistance; Graphene; MATHEMATICAL ANALYSIS; MICROSTRUCTURES; Nanostructure; Surface chemistry
• ISSN: 0039-6028
• DOI: 10.1016/j.susc.2015.02.002

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 (H sub(2)S) 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 H sub(2)S than Cu-GS, and GS. Moreover, the investigated density of states show that orbital hybridization is obviously different between the H sub(2)S and Cu-GS, and the H sub(2)S and CuO-GS, while there is no evidence for hybridization between the H sub(2)S gas and the GS. Furthermore, to find the best nanosensor, electrical conductance of all the possible configurations before and after H sub(2)S adsorption at room temperature is computationally investigated. The obtained results illustrate that electrical conductance of the CuO-GS is significantly changed by H sub(2)S gas adsorption. So, in normal conditions and at room temperature, the CuO-GS system has more favorable features in the detection of H sub(2)S than the GS, and Cu-GS structures.