DFT analysis of pristine and functionalized zigzag CNT: A case of H2S sensing

Recent trends in gas sensingviacarbon nanomaterials: outlook and challenges

“…Srivastva et al (2019) analysed zigzag pristine, boron and nitrogen-doped (10,0) SWCNTs using the Atomistix Toolkit-Virtual NanoLab (ATK-VNL) simulation software. 198 The computational results of H 2 S adsorption on the pristine SWCNTs (80.16%) showed the highest sensitivity and lowest recovery time compared with B-doped (60.79%) and N-doped CNT (78.76%). Further, Nobari et al studied amide-functionalized SWCNTs as an H 2 S sensor computationally using the AVAGADRO software 199 and reported the maximum sensitivity of 89.3% at 40 mV.…”

Current Researches on Novel Applications of Carbon Nanotubes

“…While, carbon nanotubes are a rolled graphene, this process of decoration can be more suitable for nanotubes than graphene due to high surface area particularly in SWCNs whish more sensitive and more surface interactions are existing. On the other hand, in a study by Srivastava et al, (Srivastava, Suman, Shrivastava, & Srivastava, 2019) has applied density functional theory as a theoretical approach to investigate the adsorption of H2S on SWCNT as a substrate alone and a SWCNT doped with Boron and Nitrogen. In this study different parameters have been applied to analyze the electronic variations, chemical and physical consequences.…”

Adsorption and sensing mechanisms of Ni-doped PtTe2 monolayer upon NO2 and O3 in air-insulated switchgears

“…9,10 Regarding gas sensing techniques, the nano-sensing method in recent years has been promoted largely owing to the dramatic developments of materials science and the remarkable advantages of such a method with good electric response and easy preparation. 11,12 In comparison to traditional sensing materials, such as metal oxides and carbon nanotubes, 13,14 twodimensional (2D) nanomaterials can perform better adsorption performance upon gas species owing to their larger surface areas and stronger electron mobility. 15 Therefore, the electrical response of the 2D nanomaterial-based gas sensor is promoted largely, giving rise to their strong potential for gas sensing explorations.…”