Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study

Abstract In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) dioxide (CO2) gases. First, the effect of passivating AGNR on sensing performance toward CO CO2 gases has been investigated, where was passivated with hydrogen (H-AGNR) nitrogen (N-AGNR). The obtained results reflected no significant changes in adsorption parameters molecules H-AGNR N-AGNR. Particularly, energies between N-AGNR systems found be −0.446 −0.436 eV, while for case CO2, −0.426 −0.432 eV, respectively. To enhance performance, both doped platinum (Pt) forming another two systems: Pt–H-AGNR, Pt–N-AGNR. After doping, revealed a increase energy almost 9 times than non-doped cases Pt–N-AGNR as well Pt–H-AGNR Moreover, an 13 observed Pt–H-AGNR. Besides ( E d s ), distance (( D charge transfer Δ Q density states (DOS), band structure have examined confirm systems.