What is it about?

An ab initio calculation was published that alleges that Fe(I), not Fe(II) reduces hydrogen peroxide. Fe(I) does not exist. The reaction of Fe(II) with hydrogen peroxide, the Fenton reaction, has been studied in the 1950s, and there was not a word about those studies in the criticised study. The authors sketch an alternative reality.

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Why is it important?

Misinformation disguised as an ab initio study should not be published.


One might hope that this issue is resolved.

Professor Willem H. Koppenol
Swiss Federal Insitute of Technology (ETH)

Read the Original

This page is a summary of: Comment on “Theoretical investigations on hydrogen peroxide decomposition in aquo” by T. Tsuneda and T. Taketsugu, Phys. Chem. Chem. Phys., 2018, 20, 24992, Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry, DOI: 10.1039/d1cp03545b.
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