Siti Hajar Alias, Fazira Ilyana Abdul Razak, Sheela Chandren, Wai Loon Leaw, Riadh Sahnoun, Hadi Nur
The electronic properties of anatase titanium dioxide (TiO2) materials are of paramount importance for photocatalytic application. Ab initio calculation is performed on anatase TiO2 with various cluster sizes and shape, using Gaussian 09 program employing the standard 6-311G(d) and 3-21G basis set. Hartree-Fock (HF) theory, exchange-functional of density functional theory including hybrid (B3LYP, B3PW91, PBE1PBE and PBEh1PBE) and double-hybrid (B2PLYP), together with 2nd order Møller-Plesset perturbation theory are used to predict the band gap energy of anatase TiO2. With the inclusion of long-range HF exchange, double hybrid B2PLYP functional is able to predict band gap energy value (3.06 eV) which as compared to the experimental value (3.20 eV). Besides, this double hybrid exchange-correlation functional shows good compromise by obtaining an accurate description for cohesive energy of anatase TiO2. Thus, double-hybrid B2PLYP functional is suggested to be a practical choice for predicting the electronic properties for anatase TiO2. © 2024 Penerbit UTM Press. All rights reserved.
Advanced Material for Environmental Remediation (AMER) Research Group, Faculty of Applied Sciences, Universiti Teknologi MARA Cawangan Negeri Sembilan Kampus Kuala Pilah, Negeri Sembilan, Kuala Pilah, 72000, Malaysia; Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, Johor Bahru, 81310 UTM, Malaysia; Department of Chemistry, Baze University, Abuja, Nigeria; Center of Advanced Materials for Renewable Energy (CAMRY), Universitas Negeri Malang, Malang, 65145, Indonesia
Research at a Glance
Register to unlock
Topics & SDG Alignment
Register to unlock
Collaboration
Register to unlock
Author Profile (Selected)
Register to unlock
References Overview
Register to unlock
Journal & Source
Register to unlock
Metadata & Integrity
Register to unlock