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Structure-dependent photocatalytic decomposition of formic acid on the anatase TiO2(101) surface and strategies to increase its reaction rate
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6994-9802
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Univ Sci & Technol China.ORCID iD: 0000-0003-0007-0394
2016 (English)In: Journal of Power Sources, ISSN 0378-7753, E-ISSN 1873-2755, Vol. 306, 208-212 p.Article in journal (Refereed) PublishedText
Abstract [en]

Formic acid is a typical molecule that is involved in a lot important solar energy conversion processes. We perform first-principles calculations on the molecular mechanism of its photocatalytic decomposition reaction (PCD) on the anatase TiO2(101) surface. We find that the reaction barrier is sensitively dependent on the adsorption structure of the molecule. The one-step PCD of the monodentate formic acid has a lower barrier than that of bidentate formate. Coadsorbed water molecules can transform the formate from a bidentate to a monodentate configuration which greatly lower its decomposition barrier. Water molecule can also induce the spontaneous dissociation of the formic acid molecule. The monodentate dissociated formic acid is stabilized by the hydrogen bonds which will slightly enhance the barrier for its photodecomposition. However, the reaction rate can be further enhanced if the hydrogens are removed (for example, by oxygen molecules). Therefore, using coadsorbate and deliberately introducing and removing hydrogen bonds can be two strategies to tailor the photoreaction rate of the molecules.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 306, 208-212 p.
Keyword [en]
DFT, Hydrogen bond, Photocatalysis, Potential energy surface
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-180915DOI: 10.1016/j.jpowsour.2015.12.002ISI: 000370309300024ScopusID: 2-s2.0-84950146817OAI: oai:DiVA.org:kth-180915DiVA: diva2:898007
Funder
Göran Gustafsson Foundation for promotion of scientific research at Uppala University and Royal Institute of TechnologySwedish Research Council
Note

QC 20160127. QC 20160319

Available from: 2016-01-27 Created: 2016-01-25 Last updated: 2016-03-19Bibliographically approved

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Ji, YongfeiLuo, Yi
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