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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, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0001-6994-9802
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. Univ Sci & Technol China.ORCID-id: 0000-0003-0007-0394
2016 (engelsk)Inngår i: Journal of Power Sources, ISSN 0378-7753, E-ISSN 1873-2755, Vol. 306, s. 208-212Artikkel i tidsskrift (Fagfellevurdert) Published
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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.

sted, utgiver, år, opplag, sider
Elsevier, 2016. Vol. 306, s. 208-212
Emneord [en]
DFT, Hydrogen bond, Photocatalysis, Potential energy surface
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-180915DOI: 10.1016/j.jpowsour.2015.12.002ISI: 000370309300024Scopus ID: 2-s2.0-84950146817OAI: oai:DiVA.org:kth-180915DiVA, id: diva2:898007
Forskningsfinansiär
Göran Gustafsson Foundation for promotion of scientific research at Uppala University and Royal Institute of TechnologySwedish Research Council
Merknad

QC 20160127. QC 20160319

Tilgjengelig fra: 2016-01-27 Laget: 2016-01-25 Sist oppdatert: 2017-11-30bibliografisk kontrollert

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