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

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

doi:10.1021/acs.jpcc.3c06835

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

Journal Article · 05 December 2023 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.3c06835 · OSTI ID:2522088

^[1]; Goyal, Anuj ^[2]; Zhou, Peng ^[3]; Gager, Elizabeth ^[1]; McCord, Dylan ^[1]; Nino, Juan C. ^[1]; Scheffe, Jonathan R. ^[1];

^[4];

^[1]

Univ. of Florida, Gainesville, FL (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States); Indian Inst. of Technology (IIT), Kandi (India)
Univ. of Florida, Gainesville, FL (United States); Hokkaido Univ., Sapporo (Japan)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)

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. Finally, oxygen vacancy formation energy can also be controlled by adjusting the doping strategy.

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Research Organization:: Univ. of Florida, Gainesville, FL (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Hydrogen Fuel Cell Technologies Office (HFTO)

Grant/Contract Number:: EE0008840; AC36-08GO28308

OSTI ID:: 2522088

Alternate ID(s):: OSTI ID: 2274782

Report Number(s):: NREL/JA-5K00-87378

Journal Information:: Journal of Physical Chemistry. C, Vol. 127, Issue 49; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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

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