![]() ![]() Moreover, an increase of almost 13 times was observed in the adsorption energy for the case of CO on Pt–H-AGNR. After doping, the results revealed a significant increase in the adsorption energy to almost 9 times than the non-doped systems for the cases of CO on Pt–N-AGNR as well as CO 2 on both Pt–H-AGNR and Pt–N-AGNR. To enhance the sensing performance, both H-AGNR and N-AGNR systems were doped with platinum (Pt) forming another two systems: Pt–H-AGNR, and Pt–N-AGNR. Particularly, the adsorption energies between H-AGNR and N-AGNR systems and CO were found to be −0.446 and −0.436 eV, while for the case of CO 2, the adsorption energies were found to be −0.426 and −0.432 eV, respectively. The obtained results reflected no significant changes in the adsorption parameters of CO and CO 2 molecules on H-AGNR and N-AGNR. First, the effect of passivating AGNR on the sensing performance toward CO and CO 2 gases has been investigated, where AGNR was passivated with hydrogen (H-AGNR) and nitrogen (N-AGNR). 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) and carbon dioxide (CO 2) gases. ![]()
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