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Molecular Foundry

HIGHLIGHTSUnderstanding solar thermochemical hydrogen production in a water-splitting oxide
April 28, 2023

Scientific Achievement

Left top: schematic of the reduced crystal; bottom: depiction of the reduced and distant Mn triple along with their coordinating oxygen atoms and the Ce atoms linking them. Right top: experimental O K-edge spectra of the pristine and reduced crystal; bottom: simulated spectra of the pristine and reduced crystal to validate the structure.

Identification of X-ray spectral signatures of oxygen vacancies and their location in a promising water-splitting oxide BaCe0.25Mn0.75O3−δ (BCM) for H2 production.

Significance and Impact

This study paves the way for the investigation of the working mechanism of BCM and for computational and experimental efforts aimed at design and discovery of efficient water-splitting oxides.

Research Details

  • The team performed detailed theoretical analysis (DFT) to model reduction by oxygen vacancy formation and found O vacancies reduce Mn sites rather than Ce.
  • Simulated X-ray absorption spectra validate this model by comparison with experimental data.
  • Connection to atomic structure highlights challenges in vacancy mobility/migration that limit performance.
S. Roychoudhury, S. Shulda, A. Goyal, R.T. Bell, S. Sainio, N.A. Strange, J.E. Park, E.N. Coker, S. Lany, D.S. Ginley, D. Prendergast. Chem. Mat 35, 5, 1935-1947. DOI: 10.1021/acs.chemmater.2c03139

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