Photocatalytic oxidation dynamics of acetone on TiO                         2: Tight-binding quantum chemical molecular dynamics study

Chen Lv; Xiaojing Wang; Govindasamy Agalya; Michihisa Koyama; Momoji Kubo; Akira Miyamoto

doi:10.1016/j.apsusc.2004.09.159

Photocatalytic oxidation dynamics of acetone on TiO ₂: Tight-binding quantum chemical molecular dynamics study

Chen Lv, Xiaojing Wang, Govindasamy Agalya, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

IMR - Materials Design Division

Tohoku University

Research output: Contribution to journal › Conference article › peer-review

14 Citations (Scopus)

Abstract

The clarification of the excited states dynamics on TiO ₂ surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO ₂ surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed.

Original language	English
Pages (from-to)	541-545
Number of pages	5
Journal	Applied Surface Science
Volume	244
Issue number	1-4
DOIs	https://doi.org/10.1016/j.apsusc.2004.09.159
Publication status	Published - 2005 May 15
Event	12th International Conference on Solid Films and Surfaces - Hammatsu, Japan Duration: 2004 Jun 21 → 2004 Jun 25

Keywords

Acetone
Excited state dynamics
Photocatalytic reaction dynamics
Tight-binding quantum chemical molecular dynamics
Titanium dioxide

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10.1016/j.apsusc.2004.09.159

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title = "Photocatalytic oxidation dynamics of acetone on TiO 2: Tight-binding quantum chemical molecular dynamics study",

abstract = " The clarification of the excited states dynamics on TiO 2 surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO 2 surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed.",

keywords = "Acetone, Excited state dynamics, Photocatalytic reaction dynamics, Tight-binding quantum chemical molecular dynamics, Titanium dioxide",

author = "Chen Lv and Xiaojing Wang and Govindasamy Agalya and Michihisa Koyama and Momoji Kubo and Akira Miyamoto",

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journal = "Applied Surface Science",

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T1 - Photocatalytic oxidation dynamics of acetone on TiO 2

T2 - 12th International Conference on Solid Films and Surfaces

AU - Lv, Chen

AU - Wang, Xiaojing

AU - Agalya, Govindasamy

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2005/5/15

Y1 - 2005/5/15

N2 - The clarification of the excited states dynamics on TiO 2 surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO 2 surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed.

AB - The clarification of the excited states dynamics on TiO 2 surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO 2 surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed.

KW - Acetone

KW - Excited state dynamics

KW - Photocatalytic reaction dynamics

KW - Tight-binding quantum chemical molecular dynamics

KW - Titanium dioxide

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M3 - Conference article

AN - SCOPUS:15844423877

SN - 0169-4332

VL - 244

SP - 541

EP - 545

JO - Applied Surface Science

JF - Applied Surface Science

IS - 1-4

Y2 - 21 June 2004 through 25 June 2004

ER -

Photocatalytic oxidation dynamics of acetone on TiO ₂: Tight-binding quantum chemical molecular dynamics study

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Keywords

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