Level Alignment as Descriptor for Semiconductor/Catalyst Systems in Water Splitting: The Case of Hematite/Cobalt Hexacyanoferrate Photoanodes
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Other documents of the author: Hegner, Franziska; Cardenas-Morcoso, Drialys; Gimenez, Sixto; López, Núria; Galan-Mascaros, Jose Ramon
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comunitat-uji-handle2:10234/160292
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Title
Level Alignment as Descriptor for Semiconductor/Catalyst Systems in Water Splitting: The Case of Hematite/Cobalt Hexacyanoferrate PhotoanodesAuthor (s)
Date
2017-11-23ISSN
1864-5631; 1864-564XBibliographic citation
HEGNER, Franziska Simone, et al. Level Alignment as Descriptor for Semiconductor/Catalyst Systems in Water Splitting: The Case of Hematite/Cobalt Hexacyanoferrate Photoanodes. ChemSusChem, 2017, vol. 10, no 22, p. 4552-4560Type
info:eu-repo/semantics/articlePublisher version
https://onlinelibrary.wiley.com/doi/full/10.1002/cssc.201701538Version
info:eu-repo/semantics/publishedVersionSubject
Abstract
The realization of artificial photosynthesis may depend on the efficient integration of photoactive semiconductors and catalysts to promote photoelectrochemical water splitting. Many efforts are currently devoted to ... [+]
The realization of artificial photosynthesis may depend on the efficient integration of photoactive semiconductors and catalysts to promote photoelectrochemical water splitting. Many efforts are currently devoted to the processing of multicomponent anodes and cathodes in the search for appropriate synergy between light absorbers and active catalysts. No single material appears to combine both features. Many experimental parameters are key to achieve the needed synergy between both systems, without clear protocols for success. Herein, we show how computational chemistry can shed some light on this cumbersome problem. DFT calculations are useful to predict adequate energy‐level alignment for thermodynamically favored hole transfer. As proof of concept, we experimentally confirmed the limited performance enhancement in hematite photoanodes decorated with cobalt hexacyanoferrate as a competent water‐oxidation catalyst. Computational methods describe the misalignment of their energy levels, which is the origin of this mismatch. Photoelectrochemical studies indicate that the catalyst exclusively shifts the hematite surface state to lower potentials, which therefore reduces the onset for water oxidation. Although kinetics will still depend on interface architecture, our simple theoretical approach may identify and predict plausible semiconductor/catalyst combinations, which will speed up experimental work towards promising photoelectrocatalytic systems. [-]
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ChemSusChem, 2017, vol. 10, no 22Investigation project
European Union (project ERC StG grant CHEMCOMP): 279313; Spanish Ministerio de Economia y Competitividad (MINECO): CTQ2015-71287-R, CTQ2015-68770-R; Severo Ochoa Excellence Accreditation; SEV-2013-0319; Generalitat de Catalunya (CERCA Programme): 2014-SGR-797,2014SGR-199; University Jaume I: P11B2014-51; Generalitat Valenciana through the Santiago Grisolia Program: 2015-031; "LaCaixa"-Severo Ochoa International Programme (Programa internacional de Becas "LaCaixa"-Severo Ochoa)Rights
© Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim
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