Exploring the promising application of Be12O12 nanocage for the abatement of paracetamol using DFT simulations

Sana Gul; Kainat; Qaisar Ali; Momin Khan; Munir Ur Rehman; Abdullah F AlAsmari; Fawaz Alasmari; Metab Alharbi

doi:10.1038/s41598-023-45674-3

Exploring the promising application of Be₁₂O₁₂ nanocage for the abatement of paracetamol using DFT simulations

Sci Rep. 2023 Oct 28;13(1):18481. doi: 10.1038/s41598-023-45674-3.

Authors

Sana Gul¹, Kainat¹, Qaisar Ali¹, Momin Khan², Munir Ur Rehman³, Abdullah F AlAsmari⁴, Fawaz Alasmari⁴, Metab Alharbi⁴

Affiliations

¹ Department of Chemistry, Abdul Wali Khan University Mardan, Mardan, 23200, Pakistan.
² Department of Chemistry, Abdul Wali Khan University Mardan, Mardan, 23200, Pakistan. mominkhan@awkum.edu.pk.
³ Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, No. 4, Linyuan Road, Harbin, 150040, People's Republic of China.
⁴ Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University Riyadh, 11451, Riyadh, Saudi Arabia.

Abstract

The removal of paracetamol from water is of prime concern because of its toxic nature in aquatic environment. In the present research, a detailed DFT study is carried out to remove paracetamol drug from water with the help of Be₁₂O₁₂ to eliminate the related issues. Three different geometries (CMP-1, CMP-2, CMP-3,) are obtained with the highest adsorption energies value (E_ads) of - 31.2316 kcal/mol for CMP-3 without any prominent structural change. It is observed from the study that O atom from the carbonyl group (C=O) and H atom from O-H group successfully interact with O and Be atoms of the nanocage respectively. Natural bonding orbitals analysis reveals charge transfer to paracetamol drug from Be₁₂O₁₂ nanocage with maximum charge transfer of - 0.159 e for CMP-3 with bond angle of 1.65 Å confirming the stability of the CMP-3 among the optimized complexes. The quantum theory of atoms in molecule concludes that the interaction between paracetamol drug molecule and Be₁₂O₁₂ is purely closed-shell weak electrostatic in nature in CMP-1 and CMP-3 and shared interaction in CMP-2. The thermodynamics analysis witnesses that the process is exothermic and spontaneous. The regeneration study reveals the reversible nature of the adsorbent. The overall study presents Be₁₂O₁₂ nanocage as a potential adsorbent and may be used in future for the purification of water from a number of emerging pollutants.