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Oxygen Reduction Reaction in Conducting Polymer PEDOT: Density Functional Theory Study
Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-8845-6296
Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 22, 12270-12277 p.Article in journal (Refereed) Published
Abstract [en]

An oxygen reduction reaction (ORR) mechanism in conducting polymer PEDOT is studied using the density functional theory. It is demonstrated that pure PEDOT chains possess the catalytic activity, where no platinum catalyst or external dopants are needed to sustain the electrocatalysis. This remarkable property of PEDOT is related to the formation of polaronic states, which leads to the decrease of the HOMO LUMO gap and thus to the enhancement of the reactivity of the system. It is shown that ORR on PEDOT chains can proceed via two pathways, whether via a four-electron process when the oxygen reacts with protons and is reduced directly into water in four steps (Reaction path I) or via the two-electron process leading to formation of the hydrogen peroxide as an intermediate specimen (Reaction path II). Path I is demonstrated to be energetically preferable. This conclusion also holds for ORR on two pi-pi stacked chains and ORR for the case when PEDOT is reduced during the reaction. It is also found that ORR on PEDOT effectively proceeds in the presence of H3O+ but does not occur in the absence of acidic environment.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 121, no 22, 12270-12277 p.
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-139187DOI: 10.1021/acs.jpcc.7b03210ISI: 000403191600033OAI: oai:DiVA.org:liu-139187DiVA: diva2:1120185
Note

Funding Agencies|Swedish Energy Agency [38332-1]; Carl Trygges foundation [CTS: 13 527]; Troedssons Research Foundation [896/16]; J. Gust. Richert Foundation [2016-00242]; Swedish Research Council via Research Environment grant on Disposable paper fuel cells [2016-05990]; Knut and Alice Wallenberg Foundation through the project The Tail of the Sun

Available from: 2017-07-05 Created: 2017-07-05 Last updated: 2017-07-05

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