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

• Published in: Phosphorus, sulfur, and silicon and the related elements Vol. 198; no. 11; pp. 967 - 974
• Main Authors: Kadhim, Mustafa M., Abed, Zainab Talib, Azeez, Halah Mohammed, Hachim, Safa K., Abdullaha, Sallal A.H, Hadi, Mohammed Abdul, Rheima, Ahmed Mahdi
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 02.11.2023; Taylor & Francis Ltd
• Subjects: Adsorbents; Adsorption; adsorption energy; Aluminum carbide; Atomic properties; Charge transfer; Density functional theory; Edifenphos; Effectiveness; Energy gap; Fungicides; Molecular orbitals; Solvation; wastewater; Wastewater treatment
• ISSN: 1042-6507; 1563-5325
• DOI: 10.1080/10426507.2023.2211193

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.