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Updated: Aug 24, 2025

Temperature-programmed Deoxygenation of Acetic Acid on Molybdenum Carbide Catalysts
Published on: February 7, 2017
Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO2- surfaces using DFT for
Yong Jieh Lee1, Lutfi Kurnianditia Putri1, Boon-Junn Ng1
1Multidisciplinary Platform of Advanced Engineering, Chemical Engineering Discipline, School of Engineering, Monash University, Jalan Lagoon Selatan, 47500 Bandar Sunway, Selangor, Malaysia. chai.siang.piao@monash.edu.
Abstract:
Effective photocatalytic polyethylene degradation by TiO2 is hindered by the sluggish kinetics of alkyl hydroperoxide decomposition. Introduction of oxygen vacancies onto TiO2 destabilizes the hydroperoxide O-O bond due to mid-gap states and the elevated Fermi level. Downshift of the d-band center by oxygen vacancies also enhanced adsorbate-surface interactions and lowered the activation energy barrier from Gibbs calculations. Experimental evidence additionally substantiated enhanced polyethylene degradation on TiO2- compared to TiO2.
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