Computational study of metal doped graphene nanoribbon as a potential platform for detection of H2S

Abstract

Theoretical investigation for detection of hydrogen sulfide (H2S) gas using hydrogen/nitrogen-terminated armchair graphene nanoribbon (HAGNR and NAGNR) doped with Pt is presented in this study. The investigation was established with the aid of Atomistic ToolKit Virtual NanoLab (ATK-VNL) that employs density functional theory (DFT) computations. The results revealed that NAGNR has a higher adsorption energy (Eads) of −0.369 eV, smaller adsorption length (l) of 3.08 Å, and higher charge transfer (Δq) of −0.034 e than the HAGNR system. The adsorption parameters, and hence the sensitivity, of the two presented HAGNR and NAGNR systems were improved by doping the nanoribbon with Pt. More precisely, Eads increased remarkably to almost 13 and 10 times for the cases of HAGNR-Pt and NAGNR-Pt as compared with bare HAGNR and NAGNR, respectively. To further confirm the effect of doping with Pt on the performance of HAGNR and NAGNR, the sensitivity of gas sensor devices was studied by calculating the response of H2S for the developed HAGNR, NAGNR, HAGNR-Pt, and NAGNR-Pt systems. Interestingly, the response towards H2S increased considerably to 46.7 and 40.0 % for the cases HAGNR-Pt and NAGNR-Pt, respectively. Finally, the obtained results in the current study demonstrate that both HAGNR-Pt and NAGNR-Pt successfully adsorbed the H2S gas with enhanced sensitivity.