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.

摘要

在当前的研究中，首次评估了碳化铝（AlC _{3 ）纳米片对艾螨磷杀菌剂的吸附功效。为了探索AlC 3}作为吸附剂系统的功效，研究了edifenphos、AlC _{3和edifenphos-AlC 3}复合物的几个基本性质。_{Edifenphos 通过其 -P = O 基团与 AlC 3}的 Al 原子发生相互作用，吸附能 (E _ads ) 约为 -34.46 kcal/mol。通过进行 LUMO-HOMO 分析来研究电荷转移过程，并得到 NBO 分析的进一步支持。_{从edifenphos到AlC 3}的电荷转移净值在最稳定的配合物中约为0.526 e。此外，在AlC ₃表面吸附艾芬磷期间，AlC 3 的能隙(E _g )从2.25 eV减小至1.17 eV。_{此外，edifenphos@AlC 3}的溶剂化能（E _sol）值为-40.29 kcal/mol，这表明edifenphos@AlC ₃通过自发溶剂化被水稳定。总体而言，结果表明AlC ₃可以用作艾螨磷的有效吸附剂系统来处理不同形式的废水。