Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction

Yihuang Xiong, Ismaila Dabo

Research output: Contribution to journalArticle

Abstract

Perovskite photoelectrodes are being extensively studied in search for photocatalytic materials that can produce hydrogen through water splitting. The solar-to-hydrogen efficiency of these materials is critically dependent on the electrochemical state of their surface. Here, we develop an embedded quantum-mechanical approach using the self-consistent continuum solvation model to predict the relation between band alignment, electrochemical stability, and photocatalytic activity taking into account the long-range polarization of the semiconductor electrode under electrical bias. Using this comprehensive model, we calculate the charge-voltage response of various reconstructions of a solvated SrTiO3 surface, revealing that interfacial charge trapping exerts primary control on the electrical response and surface stability of the photoelectrode. Our results provide a detailed molecular-level interpretation of the enhanced photocatalytic activity of SrTiO3 upon voltage-induced restructuring of the semiconductor-solution interface.

Original languageEnglish (US)
Article number065801
JournalPhysical Review Materials
Volume3
Issue number6
DOIs
StatePublished - Jun 17 2019

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

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