Computational Approaches to Photoelectrode Design through Molecular Functionalization for Enhanced Photoelectrochemical Water Splitting

Ashwathi Iyer, Kara Kearney, Elif Ertekin

Research output: Contribution to journalReview article

Abstract

Photoelectrochemical water splitting is a promising carbon-free approach to produce hydrogen from water. A photoelectrochemical cell consists of a semiconductor photoelectrode in contact with an aqueous electrolyte. Its performance is sensitive to properties of the photoelectrode/electrolyte interface, which may be tuned through functionalization of the photoelectrode surface with organic molecules. This can lead to improvements in the photoelectrode's properties. This Minireview summarizes key computational investigations on using molecular functionalization to modify photoelectrode stability, barrier height, and catalytic activity. It is discussed how first-principles density functional theory, first-principles molecular dynamics, and device modeling simulations can provide predictive insights and complement experimental investigations of functionalized photoelectrodes. Challenges and future directions in the computational modeling of functionalized photoelectrode/electrolyte interfaces within the context of experimental studies are also highlighted.

Original languageEnglish (US)
Pages (from-to)1858-1871
Number of pages14
JournalChemSusChem
Volume12
Issue number9
DOIs
StatePublished - May 8 2019

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electrolyte
Electrolytes
Water
Photoelectrochemical cells
water
modeling
Density functional theory
Molecular dynamics
Hydrogen
Catalyst activity
Carbon
experimental study
hydrogen
Semiconductor materials
Molecules
carbon
Computer simulation
simulation
Direction compound
semiconductor

Keywords

  • ab initio calculations
  • hybrid composites
  • monolayers
  • photocatalysis
  • semiconductors

ASJC Scopus subject areas

  • Environmental Chemistry
  • Chemical Engineering(all)
  • Materials Science(all)
  • Energy(all)

Cite this

Computational Approaches to Photoelectrode Design through Molecular Functionalization for Enhanced Photoelectrochemical Water Splitting. / Iyer, Ashwathi; Kearney, Kara; Ertekin, Elif.

In: ChemSusChem, Vol. 12, No. 9, 08.05.2019, p. 1858-1871.

Research output: Contribution to journalReview article

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