Unveiling the Electronic and Optical Properties of (TiO2)7 Cluster Supported on Fe-MIL-88B: A Theoretical Insight

https://doi.org/10.62239/jca.2025.004

Abstract

This study investigates the structural, electronic, and optical properties of a composite material system composed of the (TiO₂)₇ cluster and Fe-MIL-88B. The structural optimization and interaction energy calculations were performed using the GFN1-xTB method. The interaction between TiO₂ and Fe-MIL-88B is quantified through these calculations, revealing a thermodynamically favorable formation with an interaction energy of -199.54 kJ mol⁻¹. Bond order analysis and interatomic distances indicate weak chemical bonding between Ti and C atoms, further supported by a total bond order of 0.746. The electronic properties, including ionization potential (IP), electron affinity (EA), and global electrophilicity index (GEI), were computed, showing that the TiO₂/Fe-MIL-88B composite exhibits enhanced electron-accepting behavior. UV-Vis spectral analysis and band gap calculations reveal that the composite demonstrates a reduced band gap compared to its individual components, facilitating better electron-hole separation and charge transfer. The findings highlight the potential of the TiO₂/Fe-MIL-88B composite for photocatalytic applications, offering valuable insights into the development of hybrid materials for environmental remediation and renewable energy production.