# Design of Al-decorated C24N24 fullerene for efficient adsorption and removal of methylene blue dye from water

## TL;DR

This paper proposes a new fullerene structure decorated with aluminum atoms that can efficiently remove methylene blue dye from water.

## Contribution

The novel contribution is the design and theoretical validation of Al6@C24N24 fullerene for efficient methylene blue dye adsorption.

## Key findings

- Al6@C24N24 demonstrates thermal stability up to 1000 K.
- MB dye is efficiently adsorbed with energies between −2.03 and −2.97 eV.
- The system can adsorb up to six MB molecules, confirmed by MD simulations.

## Abstract

In this study, density functional theory (DFT) is used to explore aluminum-doped porphyrin-like porous fullerene (Al6@C24N24) as a potential adsorbent for scavenging aquatic carcinogenic methylene blue (MB) dye. The Al6@C24N24 system demonstrates thermal stability up to 1000 K, implying the robust incorporation of Al atoms into the C24N24 framework. The adsorption analysis at the DFT-D3 level reveals that MB dye is efficiently adsorbed on the surface of the Al6@C24N24 framework, with adsorption energies ranging from −2.03 to −2.97 eV. The charge-density-difference (CDD) mapping, partial-density of states (PDOS), and quantum theory of atoms-in-molecules (QTAIM) analyses validate the electrostatic interactions, facilitating MB chemisorption on the Al6@C24N24 surface. The maximum uptake capacity assessment indicates that the Al6@C24N24 system can effectively adsorb up to six MB molecules, highlighting its potential for efficient dye scavenging. Moreover, molecular dynamics (MD) simulations demonstrate the thermodynamically feasible formation of the 6MB-Al6@C24N24 complex at 300 K in an aqueous environment, substantiating the existence of the complex in real scenarios. These findings provide a theoretical basis for experimental investigations, suggesting that Al6@C24N24 could serve as an innovative wastewater purifier by scavenging organic carcinogenic dyes, contributing to advancements in environmental remediation technologies.

In this study, aluminum-doped porphyrin-like porous fullerene (Al@C24N24) is used as a potential adsorbent for scavenging aquatic carcinogenic methylene blue (MB) dye.