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Direct Donation of Protons from H2O to CO2 in Artificial Photosynthesis on the Anatase TiO2(101) Surface
Guangzhou Univ, Dept Chem & Chem Engn, Guangzhou 510006, Guangdong, Peoples R China..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 5, p. 3019-3023Article in journal (Refereed) Published
Abstract [en]

Conversion of CO2 and H2O into value-added organic molecules via artificial photosynthesis is a promising solution to current energy and environment problems. In the reaction, it is generally believed that CO2 is converted into organic molecules by photogenerated electrons and protons that result from photo-oxidation of H2O. In this work, we investigate the possibility that H2O, without being oxidized, directly donates protons to CO2 and other intermediates adsorbed at the oxygen vacancy on the anatase TiO2(101) surface. We found that this can greatly lower the barriers (by about 0.3 eV) for the hydrogenation of CO2, CO, H2CO, and CH3O because less energy is required to displace these adsorbates to accept the proton (in H2O). The OH- group produced in these reactions can recombine with a surface-adsorbed proton to form a new H2O molecule, making H2O a shuttling center of the adsorbed protons, or it can take part in the oxygen evolution reaction with a lower barrier. The results suggest that H2O can play multiple roles in artificial photosynthesis and the reduction and oxidation parts of the reaction may have synergistic effects.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 5, p. 3019-3023
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-245143DOI: 10.1021/acs.jpcc.8b11936ISI: 000458348600035Scopus ID: 2-s2.0-85061325805OAI: oai:DiVA.org:kth-245143DiVA, id: diva2:1295978
Note

QC 20190313

Available from: 2019-03-13 Created: 2019-03-13 Last updated: 2019-03-13Bibliographically approved

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Luo, Yi

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