Adsorption of CO and NO on Ti-doped ZGNR structures: A DFT study

In this work, we employed Density Functional Theory (DFT), to study the interactions between NO and CO with Ti-doped zigzag graphene nanoribbon (ZGNR) structures. Two types of doped structures are considered i.e. SV-ZGNR in which Ti replaces one carbon atom and DV-ZGNR replacing two adjacent carbon atoms. Our results indicate that doped ZGNR is better for gas adsorption as compared to already reported doped 2-D graphene sheet. Also between the two doped structures, DV-ZGNR is preferred over SV-ZGNR in terms of adsorption. The changes in the electronic structures after the adsorption can be seen in terms of changes in the Density of states. Our study suggests that Ti-doped ZGNR can have the potential to be the sensing platform for these gases.