Aerobic oxidation of alkanes on icosahedron gold nanoparticle Au55

研究成果: ジャーナルへの寄稿記事

3 引用 (Scopus)

抄録

Aerobic oxidation of cyclohexane, propane, ethane, and methane to the corresponding alcohols was investigated over an Au55 gold nanoparticle with icosahedron symmetry using density functional theory. Reaction mechanisms were elucidated and activation barriers for catalytic C–H bond cleavage and corresponding alcohols’ formation were estimated. Furthermore, on the basis of the reaction rate constants calculated for realistic reaction temperatures, the relative reaction rates for each alkane hydroxylation were discussed. The catalyst selectivity was investigated for the formation of primary and secondary alcohols. All reaction mechanisms for alkane hydroxylation are compared with the catalytic dissociation of dioxygen molecule over gold nanoparticle surface, which is an important precursor reaction for aerobic oxidation. We have further investigated overoxidation reaction mechanisms leading to formation of ketones. Our results are compared with experimental findings to provide important guidelines for the tuning of catalytic reactions towards the desired products and reaction conditions.

元の言語英語
ページ(範囲)141-153
ページ数13
ジャーナルJournal of Catalysis
364
DOI
出版物ステータス出版済み - 8 1 2018

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Alkanes
Gold
Paraffins
alkanes
Hydroxylation
Alcohols
gold
Nanoparticles
Oxidation
nanoparticles
oxidation
Reaction rates
Propane
Ethane
Catalyst selectivity
Methane
Cyclohexane
alcohols
Ketones
Density functional theory

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Physical and Theoretical Chemistry

これを引用

Aerobic oxidation of alkanes on icosahedron gold nanoparticle Au55. / Staykov, Aleksandar Tsekov; Miwa, Tetsuya; Yoshizawa, Kazunari.

:: Journal of Catalysis, 巻 364, 01.08.2018, p. 141-153.

研究成果: ジャーナルへの寄稿記事

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