Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO2−x surfaces using DFT for polyethylene decomposition

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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-x compared to TiO2.


Original languageEnglish
Pages (from-to)25735-25739
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume24
Issue number42
DOIs
Publication statusPublished - 14 Nov 2022

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