LaMnO3 Dopants for Efficient Thermochemical Water Splitting Identified by Density Functional Theory Calculations

Ximeng Wang, Anuj Goyal, Peng Zhou, Elizabeth Gager, Dylan McCord, Juan Nino, Jonathan Scheffe, Stephan Lany, Simon Phillpot

Research output: Contribution to journalArticlepeer-review

Abstract

While ceria is the standard material for two-step water splitting, perovskites are emerging as viable alternatives. In this work, based on the orthorhombic LaMnO3 supercell, we substitute Li Na K Rb Mg Ca Sr Ba on the A-sites (La sites) and Al Ga In Mg Zn on the B-sites (Mn sites) at a concentration of 37.5%. The range of temperature and oxygen partial pressure at which each composition is stable is predicted. For compositions that are stable in relevant temperature and pressure ranges, the oxygen vacancy formation energies are determined for all of the oxygen vacancy site positions available in the computational supercell. Mg, Ca, Sr, and Ba A-site-substituted LaMnO3 and Al and In B-site-substituted LaMnO3 meet these two criteria for candidates in solar-thermal water splitting applications. Oxygen vacancy formation energy can also be controlled by adjusting the doping strategy.
Original languageAmerican English
Pages (from-to)23988-24000
Number of pages13
JournalJournal of Physical Chemistry C
Volume127
Issue number49
DOIs
StatePublished - 2023

NREL Publication Number

  • NREL/JA-5K00-87378

Keywords

  • density functional theory
  • hydrogen

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