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In the current research study, the adsorbent efficacy of an aluminum carbide (AlC 3 ) nanosheet for edifenphos fungicide is assessed for the first time. To explore the efficacy of AlC 3  as an adsorbent system, several essential properties of edifenphos, AlC 3 , and the complex of edifenphos-AlC 3  are investigated. Edifenphos has an interaction through its -P = O group with the Al atoms of AlC 3  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 AlC 3  in the most stable complex is about 0.526 e. In addition, during edifenphos adsorption on the AlC 3  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@AlC 3  are calculated to be −40.29 kcal/mol, which indicates that edifenphos@AlC 3  is stabilized by water  via  spontaneous solvation. Overall, the results demonstrate that AlC 3  can be employed as an effective adsorbent system for edifenphos to treat different forms of wastewater.

AlC 3 monolayer as an efficient adsorbent for removal of edifenphos molecule: a density functional theory study