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

doi:10.1039/d2cp03768h

Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO_2−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

Malaysia School of Engineering

Research output: Contribution to journal › Article › Research › peer-review

5 Citations (Scopus)

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.

Original language	English
Pages (from-to)	25735-25739
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	24
Issue number	42
DOIs	https://doi.org/10.1039/d2cp03768h
Publication status	Published - 14 Nov 2022

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10.1039/d2cp03768h

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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",

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volume = "24",

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journal = "Physical Chemistry Chemical Physics",

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publisher = "The Royal Society of Chemistry",

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Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO_2−x surfaces using DFT for polyethylene decomposition. / Lee, Yong Jieh; Putri, Lutfi Kurnianditia; Ng, Boon-Junn et al.
In: Physical Chemistry Chemical Physics, Vol. 24, No. 42, 14.11.2022, p. 25735-25739.

Research output: Contribution to journal › Article › Research › peer-review

TY - JOUR

T1 - Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO2−x surfaces using DFT for polyethylene decomposition

AU - Lee, Yong Jieh

AU - Putri, Lutfi Kurnianditia

AU - Ng, Boon-Junn

AU - Tan, Lling-Lling

AU - Wu, Ta Yeong

AU - Chai, Siang-Piao

N1 - 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: © 2022 The Royal Society of Chemistry.

PY - 2022/11/14

Y1 - 2022/11/14

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85141364663

U2 - 10.1039/d2cp03768h

DO - 10.1039/d2cp03768h

M3 - Article

C2 - 36278396

AN - SCOPUS:85141364663

SN - 1463-9076

VL - 24

SP - 25735

EP - 25739

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 42

ER -

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

Abstract

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Elucidating the enhanced decomposition of alkyl hydroperoxides on oxygen vacancy rich TiO_2−x surfaces using DFT for polyethylene decomposition