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

Takashi Kamachi, Mayuko Miyanishi, Kazunari Yoshizawa

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Citations (Scopus)


Density-functional-theory (DFT) study on methanol oxidation by ferrate (FeO42-) 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.

Original languageEnglish
Title of host publicationFerrites and Ferrates
Subtitle of host publicationChemistry and Applications in Sustainable Energy and Environmental Remediation
EditorsHyunook Kim, Rajender S. Varma, Ruey-an Doong, Ruey-an Doong, Hyunook Kim, Virender K. Sharma, Dionysios D. Dionysiou
PublisherAmerican Chemical Society
Number of pages15
ISBN (Electronic)9780841231870
Publication statusPublished - 2016

Publication series

NameACS Symposium Series
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering


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