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 (E_ads) 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 (E_g) of AlC3 was reduced from 2.25 to 1.17 eV. Also, the solvation energy (E_sol) 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.