A Comparative Theoretical Study of Proton-Coupled Hole Transfer for H2O and Small Organic Molecules (CH3OH, HCOOH, H2CO) on the Anatase TiO2(101) Surface
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 37, 21457-21462 p.Article in journal (Refereed) Published
The high oxidation power of the photogenerated hole in TiO2 has made it useful in many applications. It is of fundamental importance to understand how the hole transfers from the catalysis to adsorbates. We have performed a comparative study on the mechanism for the first proton-coupled hole transfer process in water, methanol, formic acid, and formaldehyde on the anatase TiO2(101) surface. Our results show that this process for all the molecules is concerted rather than sequential. Both the kinetic and thermodynamic effects need to be taken into account. The hole scavenging power for the four molecules under investigation is found to follow the order formaldehyde > formic acid > methanol > water, which agrees well with various experiments.
Place, publisher, year, edition, pages
2014. Vol. 118, no 37, 21457-21462 p.
Transient Absorption-Spectroscopy, Total-Energy Calculations, Wave Basis-Set, Tio2 Anatase, Formic-Acid, Photocatalytic Dissociation, Water Oxidation, Charge-Transfer, Trapped Holes, Kinetic-Model
IdentifiersURN: urn:nbn:se:kth:diva-145187DOI: 10.1021/jp505854tISI: 000342118500017ScopusID: 2-s2.0-84949116189OAI: oai:DiVA.org:kth-145187DiVA: diva2:717123
QC 20141021. Updated from submitted to published.2014-05-142014-05-142014-10-21Bibliographically approved