Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

Joseph H. Montoya, Monica Garcia-Mota, Jens K. Nørskov, Aleksandra Vojvodic*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

In this work, we present first-principles calculations describing the catalytic activity for of a set of photoelectrocatalysts identified as candidates for total water splitting in a previous screening study for bulk stability and bandgap. Our Density Functional Theory (DFT) calculations of the intermediate energetics for hydrogen evolution and oxygen evolution suggest that none of the proposed materials has the ideal combination of bandgap and surface chemical properties that should allow for total water splitting in a single material. This result suggests that co-catalysts are necessary to overcome the kinetic limitations of the both reactions, although some materials may catalyze one half-reaction, as has been observed in experiment. This journal is

Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number4
Pages (from-to)2634-2640
Number of pages7
ISSN1463-9076
DOIs
Publication statusPublished - 2015
Externally publishedYes

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