Removal of As2O3 gaseous by using C3N monolayer adsorbent: DFT study

Abstract

Due to high affinity and extensive surface area between arsenic and nitrogen in C3N, the two-dimensional C3N monolayer has considerable the potential to effectively adjust the release of gaseous As2O3. By performing density functional theory (DFT) calculations, the adsorption of As2O3 on the surface of C3N monolayer was investigated. The results revealed that site C4N2 on the surface of the C3N monolayer has greater ability than site C6 to strongly adsorb As2O3. Also, the recovery time of the C3N monolayer for As2O3 were about 25.64 s and 5.23 μs at 298 and 400 K, respectively. The results related to the charge transfer (CT), adsorption stability, electronic and geometric structure confirmed that the C3N monolayer was an appropriate choice for adsorption of As2O3. Overall, the C3N monolayer can be considered as one of the most suitable adsorbents that can be used to effectively control gaseous As2O3.