DFT FUKUI DESCRIPTOR-BASED PREDICTION OF ARSENIC ADSORPTION ON GRAPHENE
European Journal of Materials Science and Engineering, Volume 10, Issue 3, 2025
PDF Full Article, DOI: 10.36868/ejmse.2025.10.03.181, pp. 181-194
Published: September 20, 2025
Olusola Ibraheem AYENI1,2Toyese OYEGOKE1,2,*
1 CAD-Engineering of Processes and Reactive Materials Group, Chemical Engineering Department,
Faculty of Engineering, Ahmadu Bello University, Zaria, Nigeria.
2 Green Science Forum – Modeling & Simulation, Pencil Team, Ahmadu Bello University, Zaria, Nigeria.
* Corresponding author: oyegoketoyese@gmail.com
Abstract
Arsenic contamination in water remains a significant environmental and public health challenge, necessitating efficient removal strategies. This study employs advanced quantum mechanical calculations to quantitatively evaluate arsenic’s interactions with graphene and water under vacuum and aqueous conditions. Key molecular descriptors, including electron affinity (EA) and global electrophilicity index (GEI), reveal that water (EA = -1.85 eV, GEI = 0.94 eV) and graphene (EA = 1.34 eV, GEI = 2.81 eV) exhibit a higher electron-donating capacity, while arsenic demonstrates strong electron-accepting (EA = 4.87 eV) and electrophilic behavior (GEI = 39.19 eV). These findings suggest that arsenic, being highly electrophilic, preferentially adsorbs onto electron-rich materials like graphene, which has significantly lower GEI and EA values. Additionally, interaction energy gap calculations indicate that arsenic interacts more strongly with graphene (IEGAE = 0.61 eV) than with water (IEGAE = 3.05 eV), reinforcing graphene’s superior adsorption efficiency. A similar trend is observed in the aqueous environment, with a slight reduction in interaction strength due to increased water molecule presence. Molecular orbital analyses, including electrostatic potential mapping and interaction energy band gaps, further confirm graphene’s superior affinity for arsenic removal. These insights highlight graphene’s potential as an advanced adsorbent, offering a sustainable solution for arsenic mitigation in water treatment applications.
Keywords: heavy metal, modeling, simulation, adsorption, 2D materials, graphene, arsenic, environment.
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