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

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

Abstract

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.

Authors:

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)

Publication Date:: Thu Jan 01 00:00:00 EST 2015

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1512169

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: ChemComm

Additional Journal Information:: Journal Volume: 51; Journal Issue: 14; Journal ID: ISSN 1359-7345

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Yu, Jie, Yan, Qimin, Chen, Wei, Jain, Anubhav, Neaton, Jeffrey B., and Persson, Kristin A. First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst.  United States: N. p., 2015. 
Web.  doi:10.1039/c4cc08111k.

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                    Yu, Jie, Yan, Qimin, Chen, Wei, Jain, Anubhav, Neaton, Jeffrey B., & Persson, Kristin A. First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst.  United States.  https://doi.org/10.1039/c4cc08111k

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                    Yu, Jie, Yan, Qimin, Chen, Wei, Jain, Anubhav, Neaton, Jeffrey B., and Persson, Kristin A. Thu .  
"First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst".  United States.  https://doi.org/10.1039/c4cc08111k.  https://www.osti.gov/servlets/purl/1512169.

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@article{osti_1512169,

  title        = {First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst},

  author       = {Yu, Jie and Yan, Qimin and Chen, Wei and Jain, Anubhav and Neaton, Jeffrey B. and Persson, Kristin A.},

  abstractNote = {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.},

  doi          = {10.1039/c4cc08111k},

  journal      = {ChemComm},

  number       = 14,

  volume       = 51,

  place        = {United States},

  year         = {Thu Jan 01 00:00:00 EST 2015},

  month        = {Thu Jan 01 00:00:00 EST 2015}

}

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https://doi.org/10.1039/c4cc08111k

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Cited by: 12 works

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Figures / Tables:

Fig. 1: Illustration of MnNiO₃ structure in the ferrimagnetic ground state, which was obtained through HSE calculations. Black dash lines indicate the primitive cell. Blue, purple, and red spheres denote the Mn, Ni, and O atoms. The red dashed line is along the rhombohedron body diagonal.

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Works referenced in this record:

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Works referencing / citing this record:

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes
journal, January 2018

Suram, Santosh K.; Zhou, Lan; Shinde, Aniketa
Chemical Communications, Vol. 54, Issue 36
DOI: 10.1039/c7cc08002f

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

Abstract

Citation Formats

Figures / Tables:

New magnetic compounds of the ilmenite-type structure journal, January 1958

Efficient creation and convergence of surface slabs journal, November 2013

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states journal, June 2012

Generalized Gradient Approximation Made Simple journal, October 1996

Electrochemical Photolysis of Water at a Semiconductor Electrode journal, July 1972

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO 2 journal, July 2010

Band alignment of rutile and anatase TiO2 journal, July 2013

Projector augmented-wave method journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

The Isoelectric Points of Solid Oxides, Solid Hydroxides, and Aqueous Hydroxo Complex Systems journal, April 1965

Inorganic Materials as Catalysts for Photochemical Splitting of Water journal, January 2008

Catalytic activity of NiMnO3 for visible light-driven and electrochemical water oxidation journal, January 2013

Quasiparticle Self-Consistent G W Theory journal, June 2006

Optical Absorption Spectra of Crystal‐Field Transitions in MnO journal, May 1969

Computational design of low-band-gap double perovskites journal, October 2012

Comparison of Different Methods for the Point of Zero Charge Determination of NiO journal, September 2011

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations journal, September 2008

Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO 3 journal, September 2011

Bioinspired Photocatalytic Water Reduction and Oxidation with Earth-Abundant Metal Catalysts journal, September 2013

Catalysis of Nickel Ferrite for Photocatalytic Water Oxidation Using [Ru(bpy) 3 ] 2+ and S 2 O 8 2– journal, November 2012

Revised Pourbaix diagrams for nickel at 25–300 °C journal, May 1997

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Photoemission and inverse photoemission spectroscopy of NiO journal, December 1984

New Non-Oxide Photocatalysts Designed for Overall Water Splitting under Visible Light journal, June 2007

Metal oxides as heterogeneous catalysts for oxygen evolution under photochemical conditions journal, January 1988

Oxidation energies of transition metal oxides within the GGA + U framework journal, May 2006

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN journal, February 2011

Erratum: Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory [Phys. Rev. B 86 , 035134 (2012)] journal, September 2013

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides journal, October 2012

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes journal, January 2018

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

New magnetic compounds of the ilmenite-type structure
journal, January 1958

Efficient creation and convergence of surface slabs
journal, November 2013

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
journal, June 2012

Generalized Gradient Approximation Made Simple
journal, October 1996

Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of ${TiO}_{2}$
journal, July 2010

Band alignment of rutile and anatase TiO2
journal, July 2013

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

The Isoelectric Points of Solid Oxides, Solid Hydroxides, and Aqueous Hydroxo Complex Systems
journal, April 1965

Inorganic Materials as Catalysts for Photochemical Splitting of Water
journal, January 2008

Catalytic activity of NiMnO3 for visible light-driven and electrochemical water oxidation
journal, January 2013

Quasiparticle Self-Consistent $G W$ Theory
journal, June 2006

Optical Absorption Spectra of Crystal‐Field Transitions in MnO
journal, May 1969

Computational design of low-band-gap double perovskites
journal, October 2012

Comparison of Different Methods for the Point of Zero Charge Determination of NiO
journal, September 2011

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations
journal, September 2008

Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of ${SrTiO}_{3}$
journal, September 2011

Bioinspired Photocatalytic Water Reduction and Oxidation with Earth-Abundant Metal Catalysts
journal, September 2013

Catalysis of Nickel Ferrite for Photocatalytic Water Oxidation Using [Ru(bpy) ₃ ] ²⁺ and S ₂ O ₈ ^2–
journal, November 2012

Revised Pourbaix diagrams for nickel at 25–300 °C
journal, May 1997

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Photoemission and inverse photoemission spectroscopy of NiO
journal, December 1984

New Non-Oxide Photocatalysts Designed for Overall Water Splitting under Visible Light
journal, June 2007

Metal oxides as heterogeneous catalysts for oxygen evolution under photochemical conditions
journal, January 1988

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN
journal, February 2011

Erratum: Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory [Phys. Rev. B 86 , 035134 (2012)]
journal, September 2013

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides
journal, October 2012

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes
journal, January 2018