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On the Design of Donor Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory-Based Assessment
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0003-0377-3669
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2018 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 47, p. 26876-26888Article in journal (Refereed) Published
Abstract [en]

A set of fluorene-based polymers with a donor acceptor architecture has been investigated as a potential candidate for photocatalytic hydrogen evolution reaction. A design protocol has been employed based on first -principles theory and focusing on the following properties: (i) broad absorption spectrum to promote a higher number of photogenerated electron hole pairs, (ii) suitable redox potentials, and (iii) appropriate reaction thermodynamics using the hydrogen -binding energy as a descriptor. We have found that the polymers containing a fused -ring acceptor formed by benzo(triazole-thiadiazole) or benzo(triazole-selenodiazole) units display a suitable combination of such properties and stand out as potential candidates. In particular, PFO-DSeBTrT (poly (9,9'-dioctylfluorene)-2,7-diyl-alt-(4,7-bis(thien-2y1)-2-dodecyl-benzo-(1,2c:4,5c')-1,2,3-triazole-2,1,3-selenodiazole)) has an absorption maximum at around 950 nm for the highest occupied molecular orbital lowest unoccupied molecular orbital transition, covering a wider range of solar emission spectrum, and a reduction catalytic power of 0.78 eV. It also displays a calculated hydrogen -binding free energy of Delta G(H) = 0.02 eV, which is lower in absolute value than Furthermore, the results and trends analysis provide guidance for the rational design of novel photo-electrocatalysts. that of Pt (Delta G(H) approximate to -0.10 eV).

Place, publisher, year, edition, pages
2018. Vol. 122, no 47, p. 26876-26888
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-372709DOI: 10.1021/acs.jpcc.8b09408ISI: 000451933400012OAI: oai:DiVA.org:uu-372709DiVA, id: diva2:1277012
Funder
Swedish Research CouncilCarl Tryggers foundation StandUpAvailable from: 2019-01-09 Created: 2019-01-09 Last updated: 2019-01-09Bibliographically approved

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Damas, GianeMarchiori, Cleber F. N.Araujo, Carlos Moyses

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