DFT Study on the pH Dependence of the Reactivity of Ferrate(VI)

Takashi Kamachi, Mayuko Miyanishi, Kazunari Yoshizawa

研究成果: 著書/レポートタイプへの貢献会議での発言

1 引用 (Scopus)

抄録

Density-functional-theory (DFT) study on methanol oxidation by ferrate (FeO4 2-) in water is reviewed in this chapter. The oxidizing power of three species, non-protonated, monoprotonated, and diprotonated ferrates was evaluated by using the B3LYP-D method. The oxidizing power increases in the order non-protonated ferrate < monoprotonated ferrate < diprotonated ferrate. The reaction pathway is initiated by C-H bond activation, which is the rate-determining in the overall reaction. Kinetic aspects of the reaction are analyzed from calculated energy profiles and experimentally known pKa values. The pH dependence of this reaction in water is explained well in terms of a multi-oxidant scheme.

元の言語英語
ホスト出版物のタイトルFerrites and Ferrates
ホスト出版物のサブタイトルChemistry and Applications in Sustainable Energy and Environmental Remediation
編集者Hyunook Kim, Rajender S. Varma, Ruey-an Doong, Ruey-an Doong, Hyunook Kim, Virender K. Sharma, Dionysios D. Dionysiou
出版者American Chemical Society
ページ473-487
ページ数15
ISBN(電子版)9780841231870
DOI
出版物ステータス出版済み - 1 1 2016

出版物シリーズ

名前ACS Symposium Series
1238
ISSN(印刷物)0097-6156
ISSN(電子版)1947-5918

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Density functional theory
Oxidants
Water
Methanol
Chemical activation
Oxidation
Kinetics
ferrate ion

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

これを引用

Kamachi, T., Miyanishi, M., & Yoshizawa, K. (2016). DFT Study on the pH Dependence of the Reactivity of Ferrate(VI). : H. Kim, R. S. Varma, R. Doong, R. Doong, H. Kim, V. K. Sharma, & D. D. Dionysiou (版), Ferrites and Ferrates: Chemistry and Applications in Sustainable Energy and Environmental Remediation (pp. 473-487). (ACS Symposium Series; 巻数 1238). American Chemical Society. https://doi.org/10.1021/bk-2016-1238.ch018

DFT Study on the pH Dependence of the Reactivity of Ferrate(VI). / Kamachi, Takashi; Miyanishi, Mayuko; Yoshizawa, Kazunari.

Ferrites and Ferrates: Chemistry and Applications in Sustainable Energy and Environmental Remediation. 版 / Hyunook Kim; Rajender S. Varma; Ruey-an Doong; Ruey-an Doong; Hyunook Kim; Virender K. Sharma; Dionysios D. Dionysiou. American Chemical Society, 2016. p. 473-487 (ACS Symposium Series; 巻 1238).

研究成果: 著書/レポートタイプへの貢献会議での発言

Kamachi, T, Miyanishi, M & Yoshizawa, K 2016, DFT Study on the pH Dependence of the Reactivity of Ferrate(VI). : H Kim, RS Varma, R Doong, R Doong, H Kim, VK Sharma & DD Dionysiou (版), Ferrites and Ferrates: Chemistry and Applications in Sustainable Energy and Environmental Remediation. ACS Symposium Series, 巻. 1238, American Chemical Society, pp. 473-487. https://doi.org/10.1021/bk-2016-1238.ch018
Kamachi T, Miyanishi M, Yoshizawa K. DFT Study on the pH Dependence of the Reactivity of Ferrate(VI). : Kim H, Varma RS, Doong R, Doong R, Kim H, Sharma VK, Dionysiou DD, 編集者, Ferrites and Ferrates: Chemistry and Applications in Sustainable Energy and Environmental Remediation. American Chemical Society. 2016. p. 473-487. (ACS Symposium Series). https://doi.org/10.1021/bk-2016-1238.ch018
Kamachi, Takashi ; Miyanishi, Mayuko ; Yoshizawa, Kazunari. / DFT Study on the pH Dependence of the Reactivity of Ferrate(VI). Ferrites and Ferrates: Chemistry and Applications in Sustainable Energy and Environmental Remediation. 編集者 / Hyunook Kim ; Rajender S. Varma ; Ruey-an Doong ; Ruey-an Doong ; Hyunook Kim ; Virender K. Sharma ; Dionysios D. Dionysiou. American Chemical Society, 2016. pp. 473-487 (ACS Symposium Series).
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