NH3, PH3, AsH3 adsorption and sensing on rare earth metal doped graphene: DFT insights.

[Display omitted] • NH 3 , PH 3 , AsH 3 adsorptions on rare earth metal doped graphenes are investigated. • Rare earth metal leads to enhanced chemisorption towards NH 3 and weakened adsorption towards AsH 3. • Considering the sensor response and recovery time, CeG is the best candidate for NH 3 detection. To explore new sensor materials towards hazardous gases NH 3 , PH 3 , and AsH 3 , their adsorptions on pristine graphene and rare earth metal (REM = La, Ce, Nd, Pm, Sm, Eu and Gd) doped graphenes were studied by using density functional theory calculations. The adsorption energies show that pristine graphene exhibits weak physisorption towards the NH 3 , PH 3 , and AsH 3 gas molecules. Almost no changes appear on the geometrical structures, charge populations and DOSs of pristine graphene. However, the rare earth metal element modifications lead to enhanced chemisorption towards NH 3 and weakened adsorption towards AsH 3 , accompanied with significant electron redistribution and orbital hybridization. The electrical conductivity of the graphenic substrate is also increased, leading to higher sensor response towards NH 3. Facile sensitivity and recovery time reveals Ce doped graphene is an ideal candidate for room temperature monitoring of NH 3. [ABSTRACT FROM AUTHOR]