Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO2−x surfaces using DFT for polyethylene decomposition†,10.1039/D2CP03768H

热搜：

Lactoyl-CoA 全氟丁基戊烷白叶藤碱全氟己基辛烷新白叶藤碱壳寡糖特色专题-生物多肽

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

Yong Jieh Lee,Lutfi Kurnianditia Putri,Boon-Junn Ng,Lling-Lling Tan,Ta Yeong Wu,Siang-Piao Chai

Physical Chemistry Chemical Physics Pub Date : 10/12/2022 00:00:00 , DOI:10.1039/D2CP03768H

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 TiO_2−x compared to TiO₂.