AlC3 monolayer as an efficient adsorbent for removal of edifenphos molecule: a density functional theory study

Abstract In the current research study, the adsorbent efficacy of an aluminum carbide (AlC3) nanosheet for edifenphos fungicide is assessed for the first time. To explore the efficacy of AlC3 as an adsorbent system, several essential properties of edifenphos, AlC3, and the complex of edifenphos-AlC3 are investigated. Edifenphos has an interaction through its -P = O group with the Al atoms of AlC3 with adsorption energy (Eads) of approximately −34.46 kcal/mol. The charge-transfer process is investigated by carrying out the LUMO-HOMO analysis, which is further supported by the NBO analysis. The net value of charge transfer from the edifenphos to AlC3 in the most stable complex is about 0.526 e. In addition, during edifenphos adsorption on the AlC3 surface the energy gap (Eg) of AlC3 was reduced from 2.25 to 1.17 eV. Also, the solvation energy (Esol) values of edifenphos@AlC3 are calculated to be −40.29 kcal/mol, which indicates that edifenphos@AlC3 is stabilized by water via spontaneous solvation. Overall, the results demonstrate that AlC3 can be employed as an effective adsorbent system for edifenphos to treat different forms of wastewater. GRAPHICAL ABSTRACT