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

Ngo Hoang Lan; Vu Thi Huong; Bui Cong Trinh; Nguyen Ngoc Ha; Nguyen Thi Thu Ha

doi:10.62239/jca.2025.004

Authors

Ngo Hoang Lan Faculty of Chemistry, Hanoi National University of Education
Vu Thi Huong Faculty of Chemistry, Hanoi National University of Education
Bui Cong Trinh Institute for Technology of Radioactive and Rare Elements
Nguyen Ngoc Ha Faculty of Chemistry, Hanoi National University of Education
Nguyen Thi Thu Ha Faculty of Chemistry, Hanoi National University of Education

DOI:

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

Keywords:

TiO2 , Fe-MIL-88B, GFN1-xTB, photocatalyst

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.

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