First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst

Yu, Jie; Yan, Qimin; Chen, Wei; Jain, Anubhav; Neaton, Jeffrey B.; Persson, Kristin A.

doi:10.1039/c4cc08111k

First-principles study of electronic structure and photocatalytic properties of MnNiO ₃ as an alkaline oxygen-evolution photocatalyst

Journal Article · Thu Jan 01 00:00:00 EST 2015 · ChemComm

DOI:https://doi.org/10.1039/c4cc08111k· OSTI ID:1512169

Yu, Jie ^[1]; Yan, Qimin ^[2]; ^[3]; Jain, Anubhav ^[3]; Neaton, Jeffrey B. ^[4]; Persson, Kristin A. ^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Kavli Energy NanoSciences Inst., Berkeley, CA (United States)

We present a first-principles study of MnNiO₃, a promising oxygen-evolution photocatalyst. Using density functional theory with the PBE + U functional and the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE), we compute and analyze the ground-state geometry and electronic structure. We find that MnNiO₃ is a ferrimagnetic semiconductor with an indirect band gap, consistent with experimental observations. We also predict that MnNiO3 has promising band edge positions relative to the vacuum, with potential to straddle the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) redox potentials in aqueous solution. A detailed analysis of the band structure and density of states provides a clear explanation for why MnNiO₃ has appropriate electronic properties for OER. Furthermore, comprehensive calculations of its Pourbaix diagram suggest that MnNiO₃ is stable in alkaline solution at potentials relevant for oxygen evolution.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1512169

Journal Information:: ChemComm, Journal Name: ChemComm Journal Issue: 14 Vol. 51; ISSN CHCOFS; ISSN 1359-7345

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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