An ab initio study of small gas molecule adsorption on the edge of n-doped sawtooth penta-graphene nanoribbons

Abstract

Adsorption of the toxic gas molecules carbon monoxide (CO), carbon dioxide (CO2) and ammonia (NH3) on the edge of N-doped sawtooth penta-graphene nanoribbons (N:SSPGNRs) was studied using first-principles methods. Basing our study on density functional theory (DFT), we investigated adsorption configurations, adsorption energy, charge transfer, and the electronic properties of CO-, CO2-and NH3-adsorbed onto N:SSPGNRs. We found that CO and CO2 are chemisorbed on the edge of N:SSPGNR, while NH3 is physisorbed. Current-voltage (I–V) characteristics were also investigated using the non-equilibrium Green’s function (NEGF) approach. Gas molecules can modify the current of a device based on N:SSPGNRs. The results indicate the potential of using N:SSPGNRs for detection of these toxic gas molecules.