Impact of Specific PM_2.5 Contaminant on Monolayer/Bilayer ArGNR

Abstract

Elevated Particular Matter (PM2.5) may increase the risk of acquiring hazardous health implications, and hence high-performance monitoring of minuscule contaminants might protect people's health. The adsorption behaviour of specific PM2.5 contaminants on doped/undoped monolayer/bilayer armchair graphene nanoribbon (ArGNR) is analyzed using a hydrogen-passivated layer. By using the first-principles density functional theory (DFT), the influence of doping on the ArGNR substrate is carefully examined. Due to the fragile surface atoms, monolayer ArGNR exhibits roughly twice the adsorption energy compared to the bilayer configuration. However, the specific PM2.5 contaminants, the CH4, NH3, and NO2 molecules demonstrate chemisorption of −2 eV,−2.95 eV, and −4 eV, with extremely less bandgap variation of −65% to −70% and −100% and a gigantic amount of charge transfer of +0.153 eV, +0.156 eV and +0.010 eV, and the DOS peaks at B site are $ \pm 110\,\text{eV}, \pm 65{\rm{ eV}}, \pm 80{\rm{ eV}}$, and at the P site are $ \pm 130$ eV, $ \pm 300$ eV and $ \pm 80$ eV on boron-phosphorus (BP) co-doped monolayer ArGNR, for CH4, NH3, and NO2, respectively.

Keywords

• Adsorption
• chemisorption
• critical temperature
• density functional theory
• doping
• physisorption