Issue 14, 2015

First-principles study of electronic structure and photocatalytic properties of MnNiO3 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.

Graphical abstract: First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

Supplementary files

Article information

Article type
Communication
Submitted
14 Oct 2014
Accepted
01 Jan 2015
First published
01 Jan 2015

Chem. Commun., 2015,51, 2867-2870

First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

J. Yu, Q. Yan, W. Chen, A. Jain, J. B. Neaton and K. A. Persson, Chem. Commun., 2015, 51, 2867 DOI: 10.1039/C4CC08111K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements