@article{27f3a4175a27443e9fd4d2cf61c1b7aa,
title = "Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO2−x surfaces using DFT for polyethylene decomposition",
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.",
author = "Lee, {Yong Jieh} and Putri, {Lutfi Kurnianditia} and Boon-Junn Ng and Lling-Lling Tan and Wu, {Ta Yeong} and Siang-Piao Chai",
note = "Funding Information: This work was financially supported by Monash University Malaysia under the MUM-ASEAN Research Grant Scheme (Ref. No. ASE-000010). This work was also supported by the High-Performance Computer (HPC) Platform in Monash University Malaysia. Publisher Copyright: {\textcopyright} 2022 The Royal Society of Chemistry.",
year = "2022",
month = nov,
day = "14",
doi = "10.1039/d2cp03768h",
language = "English",
volume = "24",
pages = "25735--25739",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "The Royal Society of Chemistry",
number = "42",
}