Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode

Paul F. Newhouse, Sebastian E. Reyes-Lillo, Guo Li, Lan Zhou, Aniketa Shinde, Dan Guevarra, Santosh K. Suram, Edwin Soedarmadji, Matthias H. Richter, Xiaohui Qu, Kristin Persson, Jeffrey B. Neaton, John M. Gregoire

Resultado de la investigación: Contribución a una revistaArtículo

8 Citas (Scopus)

Resumen

Solar-driven oxygen evolution is a critical technology for renewably synthesizing hydrogen- and carbon-containing fuels in solar fuel generators. New photoanode materials are needed to meet efficiency and stability requirements, motivating materials explorations for semiconductors with (i) band-gap energy in the visible spectrum and (ii) stable operation in aqueous electrolyte at the electrochemical potential needed to evolve oxygen from water. Motivated by the oxygen evolution competency of many Mn-based oxides, the existence of several Bi-containing ternary oxide photoanode materials, and the variety of known oxide materials combining these elements with Sm, we explore the Bi-Mn-Sm oxide system for new photoanodes. Through the use of a ferri/ferrocyanide redox couple in high-throughput screening, BiMn2O5 and its alloy with Sm are identified as photoanode materials with a near-ideal optical band gap of 1.8 eV. Using density functional theory-based calculations of the mullite Bi3+Mn3+Mn4+O5 phase, we identify electronic analogues to the well-known BiVO4 photoanode and demonstrate excellent Pourbaix stability above the oxygen evolution Nernstian potential from pH 4.5 to 15. Our suite of experimental and computational characterization indicates that BiMn2O5 is a complex oxide with the necessary optical and chemical properties to be an efficient, stable solar fuel photoanode.

Idioma originalInglés
Páginas (desde-hasta)10027-10036
Número de páginas10
PublicaciónChemistry of Materials
Volumen29
N.º23
DOI
EstadoPublicada - 12 dic 2017

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)
  • Química de los materiales

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    Newhouse, P. F., Reyes-Lillo, S. E., Li, G., Zhou, L., Shinde, A., Guevarra, D., Suram, S. K., Soedarmadji, E., Richter, M. H., Qu, X., Persson, K., Neaton, J. B., & Gregoire, J. M. (2017). Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode. Chemistry of Materials, 29(23), 10027-10036. https://doi.org/10.1021/acs.chemmater.7b03591