First-principles investigation of BiVO 3 for thermochemical water splitting

Marc Ong, Quinn Campbell, Ismaila Dabo, Radi A. Jishi

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Thermochemical water splitting is a promising clean method of hydrogen production of high relevance in a society heavily reliant on fossil fuels. Using evolutionary methods and density functional theory, we predict the structure and electronic properties of BiVO 3 . We build on previous literature to develop a framework to evaluate the thermodynamics of thermochemical water splitting cycles for hydrogen production. We use these results to consider the feasibility of BiVO 3 as a catalyst for thermochemical water splitting. We show that for BiVO 3 , both the thermal reduction and gas splitting reactions are thermodynamically favorable under typical temperature conditions. We predict that thermochemical water splitting cycles employing BiVO 3 as a catalyst produce hydrogen yields comparable to those of commonly used catalysts.

Original languageEnglish (US)
Pages (from-to)1425-1430
Number of pages6
JournalInternational Journal of Hydrogen Energy
Issue number3
StatePublished - Jan 15 2019

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


Dive into the research topics of 'First-principles investigation of BiVO 3 for thermochemical water splitting'. Together they form a unique fingerprint.

Cite this