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Quantum Chemical Modelling of Oxygen Reduction on Cobalt Hydroxide and Oxyhydroxide by J.R. Tobias Johnsson Wass; Itai Panas; Jón Ásbjörnsson; Elisabet Ahlberg is a Engineering article available to read on EtoBox.

What is Quantum Chemical Modelling of Oxygen Reduction on Cobalt Hydroxide and Oxyhydroxide about?

Quantum chemistry has been employed to analyse the experimentally observed production of H 2 O 2 during electrochemical reduction of O 2 on cobalt oxyhydroxide, CoOOH(s). The site for O 2 reduction was modelled using both small hydrated Co hydroxide clusters and periodic slab models of a step edge site. A catalytic site was found for the Co(II) model cluster, Co(OH) 2 (H 2 O) 7 , which was also found in the step edge models. However, the site was found to bind 3 O 2 very loosely and the Co(II) site alone displayed no electron affinity. The reduction reaction was initiated by adding an electron with O 2 present at the Co(II) site. This produces a superoxide ligand, which upon protonation is able to undergo further reduction to HO À 2 as Co(III) is formed at the site. Adding a second electron leads to detachment of HO À 2 as Co(II) is restored. A catalytic redox cycle is presented based on this understanding. The reduction behaviour explains why O 2 is readily reduced on p-type CoOOH at potentials where H 2 O 2 is reduced at a low rate only. O 2 has the ability to introduce new charge carriers into the electrode, which means that the current is limited by charge transfer kinetics and

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Author

J.R. Tobias Johnsson Wass; Itai Panas; Jón Ásbjörnsson; Elisabet Ahlberg

Publisher

Elsevier ; Elsevier BV (ISSN 1572-6657)

Published

2007

Language

EN

Field

Engineering (Physical Sciences)