Computational screening of 2D materials for photocatalysis

Arunima K. Singh, Kiran Mathew, Houlong L. Zhuang, Richard G. Hennig

Research output: Contribution to journalReview articlepeer-review

647 Scopus citations


Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D materials emerging in energy storage and conversion technologies. In this Perspective, we summarize the recent developments in the field of solar water splitting using 2D materials and review a computational screening approach to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting. Computational tools based on density-functional theory can predict the intrinsic properties of potential photocatalyst such as their electronic properties, optical absorbance, and solubility in aqueous solutions. Computational tools enable the exploration of possible routes to enhance the photocatalytic activity of 2D materials by use of mechanical strain, bias potential, doping, and pH. We discuss future research directions and needed method developments for the computational design and optimization of 2D materials for photocatalysis.

Original languageEnglish (US)
Pages (from-to)1087-1098
Number of pages12
JournalJournal of Physical Chemistry Letters
Issue number6
StatePublished - Mar 19 2015
Externally publishedYes

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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