Computational screening of doped αMnO2 catalystsfor the oxygen evolution reaction

Vladimir Tripkovic*, Heine Anton Hansen, Tejs Vegge

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Minimizing energy and materials costs for driving the oxygen evolution reaction (OER) is paramount for the commercialization of water electrolysis cells and rechargeable metal-air batteries. Using density functional theory calculations, we analyze the structural stability, catalytic activity and electronic conductivity of pure and doped αMnO2 for the OER. As a model surface, we investigate the (110) and (100) facets, on which we identify three possible active sites: a coordination unsaturated, bridge and bulk site. We evaluate the performance of pure and Cr, Fe, Co, Ni, Cu, Zn, Cd, Mg, Al, Ga, In, Sc, Ru, Rh, Ir, Pd, Pt, Ti, Zr, Nb and Sn doped αMnO2. At each site and for each dopant, we impose the preferred valence by adding/subtracting electron donors (hydrogens) and electron acceptors (hydroxyls). From a subset of stable dopants, we identify Pd doped αMnO2 as the only catalyst that can outperform pristine aMnO2. We also discuss approaches to increase the electron conductivity as pure αMnO2 is a narrow band-gap material.
Original languageEnglish
JournalChemSusChem (Print)
Volume11
Issue number3
Pages (from-to)629-637
ISSN1864-5631
DOIs
Publication statusPublished - 2018

Cite this

@article{18e80c6ecc9b4f3885cc9d407d99f7e9,
title = "Computational screening of doped αMnO2 catalystsfor the oxygen evolution reaction",
abstract = "Minimizing energy and materials costs for driving the oxygen evolution reaction (OER) is paramount for the commercialization of water electrolysis cells and rechargeable metal-air batteries. Using density functional theory calculations, we analyze the structural stability, catalytic activity and electronic conductivity of pure and doped αMnO2 for the OER. As a model surface, we investigate the (110) and (100) facets, on which we identify three possible active sites: a coordination unsaturated, bridge and bulk site. We evaluate the performance of pure and Cr, Fe, Co, Ni, Cu, Zn, Cd, Mg, Al, Ga, In, Sc, Ru, Rh, Ir, Pd, Pt, Ti, Zr, Nb and Sn doped αMnO2. At each site and for each dopant, we impose the preferred valence by adding/subtracting electron donors (hydrogens) and electron acceptors (hydroxyls). From a subset of stable dopants, we identify Pd doped αMnO2 as the only catalyst that can outperform pristine aMnO2. We also discuss approaches to increase the electron conductivity as pure αMnO2 is a narrow band-gap material.",
author = "Vladimir Tripkovic and Hansen, {Heine Anton} and Tejs Vegge",
year = "2018",
doi = "10.1002/cssc.201701659",
language = "English",
volume = "11",
pages = "629--637",
journal = "ChemSusChem (Print)",
issn = "1864-5631",
publisher = "Wiley - V C H Verlag GmbH & Co. KGaA",
number = "3",

}

Computational screening of doped αMnO2 catalystsfor the oxygen evolution reaction. / Tripkovic, Vladimir; Hansen, Heine Anton; Vegge, Tejs.

In: ChemSusChem (Print), Vol. 11, No. 3, 2018, p. 629-637.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Computational screening of doped αMnO2 catalystsfor the oxygen evolution reaction

AU - Tripkovic, Vladimir

AU - Hansen, Heine Anton

AU - Vegge, Tejs

PY - 2018

Y1 - 2018

N2 - Minimizing energy and materials costs for driving the oxygen evolution reaction (OER) is paramount for the commercialization of water electrolysis cells and rechargeable metal-air batteries. Using density functional theory calculations, we analyze the structural stability, catalytic activity and electronic conductivity of pure and doped αMnO2 for the OER. As a model surface, we investigate the (110) and (100) facets, on which we identify three possible active sites: a coordination unsaturated, bridge and bulk site. We evaluate the performance of pure and Cr, Fe, Co, Ni, Cu, Zn, Cd, Mg, Al, Ga, In, Sc, Ru, Rh, Ir, Pd, Pt, Ti, Zr, Nb and Sn doped αMnO2. At each site and for each dopant, we impose the preferred valence by adding/subtracting electron donors (hydrogens) and electron acceptors (hydroxyls). From a subset of stable dopants, we identify Pd doped αMnO2 as the only catalyst that can outperform pristine aMnO2. We also discuss approaches to increase the electron conductivity as pure αMnO2 is a narrow band-gap material.

AB - Minimizing energy and materials costs for driving the oxygen evolution reaction (OER) is paramount for the commercialization of water electrolysis cells and rechargeable metal-air batteries. Using density functional theory calculations, we analyze the structural stability, catalytic activity and electronic conductivity of pure and doped αMnO2 for the OER. As a model surface, we investigate the (110) and (100) facets, on which we identify three possible active sites: a coordination unsaturated, bridge and bulk site. We evaluate the performance of pure and Cr, Fe, Co, Ni, Cu, Zn, Cd, Mg, Al, Ga, In, Sc, Ru, Rh, Ir, Pd, Pt, Ti, Zr, Nb and Sn doped αMnO2. At each site and for each dopant, we impose the preferred valence by adding/subtracting electron donors (hydrogens) and electron acceptors (hydroxyls). From a subset of stable dopants, we identify Pd doped αMnO2 as the only catalyst that can outperform pristine aMnO2. We also discuss approaches to increase the electron conductivity as pure αMnO2 is a narrow band-gap material.

U2 - 10.1002/cssc.201701659

DO - 10.1002/cssc.201701659

M3 - Journal article

C2 - 29194999

VL - 11

SP - 629

EP - 637

JO - ChemSusChem (Print)

JF - ChemSusChem (Print)

SN - 1864-5631

IS - 3

ER -