@article{31697,
  author = {Paul F Newhouse and Sebastian E Reyes-Lillo and Guo Li and Lan Zhou and Aniketa Shinde and Dan Guevarra and Santosh K Suram and Edwin Soedarmadji and Matthias H Richter and Xiaohui Qu and Kristin A Persson and Jeffrey B Neaton and John M Gregoire},
  title = {Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode},
  abstract = {<p><span>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, BiMn</span><span>2</span><span>O</span><span>5</span><span>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 Bi</span><span>3+</span><span>Mn</span><span>3+</span><span>Mn</span><span>4+</span><span>O</span><span>5</span><span>&nbsp;phase, we identify electronic analogues to the well-known BiVO</span><span>4</span><span>&nbsp;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 BiMn</span><span>2</span><span>O</span><span>5</span><span>&nbsp;is a complex oxide with the necessary optical and chemical properties to be an efficient, stable solar fuel photoanode.</span></p>},
  year = {2017},
  journal = {Chemistry of Materials},
  volume = {29},
  pages = {10027 - 10036},
  month = {11/2017},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b03591},
  language = {eng},
}