DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides

Abstract

The nature of the electrochemical water splitting activity of layered pure and Fe-doped NiOOH is investigated using density functional theory calculations. We find similar thermodynamics for the oxygen evolution reaction (OER) intermediates between the layers of oxyhydroxides, that is, in the bulk of the materials as on the (001) surface. The effect of interlayer spacing on adsorption energy is affected by both the crystal structure and the level of hydrogenation of the active sites. For the Fe-doped NiOOH, we observe general weakening of binding between the different OER intermediates and the catalyst material. The calculated OER activity depends both on doping and interlayer spacing, and our results are generally congruent with available experimental data. In conclusion, these results suggest that such interlayer “bulk” sites may contribute to measured OER activity for both the pure and Fe-doped NiOOH catalysts.

Authors:
 [1];  [2]; ORCiD logo [3]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Univ. of Pennsylvania, Philadelphia, PA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1367845
Grant/Contract Number:  
AC02-76SF00515; SUNCAT Center for Interface Science and Catalysis; Laboratory-Directed Research and Development progr
Resource Type:
Accepted Manuscript
Journal Name:
Catalysis Letters
Additional Journal Information:
Journal Volume: 147; Journal Issue: 6; Journal ID: ISSN 1011-372X
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Oxygen evolution; Oxyhydroxide; Electrolysis; Electrocatalysis

Citation Formats

Doyle, Andrew D., Bajdich, Michal, and Vojvodic, Aleksandra. Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides. United States: N. p., 2017. Web. doi:10.1007/s10562-017-2010-z.
Doyle, Andrew D., Bajdich, Michal, & Vojvodic, Aleksandra. Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides. United States. https://doi.org/10.1007/s10562-017-2010-z
Doyle, Andrew D., Bajdich, Michal, and Vojvodic, Aleksandra. Fri . "Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides". United States. https://doi.org/10.1007/s10562-017-2010-z. https://www.osti.gov/servlets/purl/1367845.
@article{osti_1367845,
title = {Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides},
author = {Doyle, Andrew D. and Bajdich, Michal and Vojvodic, Aleksandra},
abstractNote = {The nature of the electrochemical water splitting activity of layered pure and Fe-doped NiOOH is investigated using density functional theory calculations. We find similar thermodynamics for the oxygen evolution reaction (OER) intermediates between the layers of oxyhydroxides, that is, in the bulk of the materials as on the (001) surface. The effect of interlayer spacing on adsorption energy is affected by both the crystal structure and the level of hydrogenation of the active sites. For the Fe-doped NiOOH, we observe general weakening of binding between the different OER intermediates and the catalyst material. The calculated OER activity depends both on doping and interlayer spacing, and our results are generally congruent with available experimental data. In conclusion, these results suggest that such interlayer “bulk” sites may contribute to measured OER activity for both the pure and Fe-doped NiOOH catalysts.},
doi = {10.1007/s10562-017-2010-z},
journal = {Catalysis Letters},
number = 6,
volume = 147,
place = {United States},
year = {Fri Apr 07 00:00:00 EDT 2017},
month = {Fri Apr 07 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 36 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices
journal, March 2015

  • McCrory, Charles C. L.; Jung, Suho; Ferrer, Ivonne M.
  • Journal of the American Chemical Society, Vol. 137, Issue 13
  • DOI: 10.1021/ja510442p

Ultrathin Cobalt–Manganese Layered Double Hydroxide Is an Efficient Oxygen Evolution Catalyst
journal, November 2014

  • Song, Fang; Hu, Xile
  • Journal of the American Chemical Society, Vol. 136, Issue 47
  • DOI: 10.1021/ja5096733

Mechanism and Activity of Water Oxidation on Selected Surfaces of Pure and Fe-Doped NiO x
journal, March 2014

  • Li, Ye-Fei; Selloni, Annabella
  • ACS Catalysis, Vol. 4, Issue 4
  • DOI: 10.1021/cs401245q

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Revised Oxygen Evolution Reaction Activity Trends for First-Row Transition-Metal (Oxy)hydroxides in Alkaline Media
journal, August 2015

  • Burke, Michaela S.; Zou, Shihui; Enman, Lisa J.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 18
  • DOI: 10.1021/acs.jpclett.5b01650

Improving Oxygen Electrochemistry through Nanoscopic Confinement
journal, January 2015

  • Doyle, Andrew D.; Montoya, Joseph H.; Vojvodic, Aleksandra
  • ChemCatChem, Vol. 7, Issue 5
  • DOI: 10.1002/cctc.201402864

Synthesis and Activities of Rutile IrO 2 and RuO 2 Nanoparticles for Oxygen Evolution in Acid and Alkaline Solutions
journal, January 2012

  • Lee, Youngmin; Suntivich, Jin; May, Kevin J.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 3
  • DOI: 10.1021/jz2016507

Enhanced Water Oxidation Catalysis of Nickel Oxyhydroxide through the Addition of Vacancies
journal, October 2016

  • Fidelsky, Vicky; Toroker, Maytal Caspary
  • The Journal of Physical Chemistry C, Vol. 120, Issue 44
  • DOI: 10.1021/acs.jpcc.6b07931

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


The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
journal, September 2012

  • Klüpfel, Simon; Klüpfel, Peter; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4752229

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
journal, March 2011

  • Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico
  • ChemCatChem, Vol. 3, Issue 7
  • DOI: 10.1002/cctc.201000397

Synthetic manganese–calcium oxides mimic the water-oxidizing complex of photosynthesis functionally and structurally
journal, January 2011

  • Zaharieva, Ivelina; Najafpour, M. Mahdi; Wiechen, Mathias
  • Energy & Environmental Science, Vol. 4, Issue 7
  • DOI: 10.1039/c0ee00815j

Water Dissociative Adsorption on NiO(111): Energetics and Structure of the Hydroxylated Surface
journal, October 2016


An Investigation of Thin-Film Ni–Fe Oxide Catalysts for the Electrochemical Evolution of Oxygen
journal, August 2013

  • Louie, Mary W.; Bell, Alexis T.
  • Journal of the American Chemical Society, Vol. 135, Issue 33
  • DOI: 10.1021/ja405351s

Three fundamental questions on one of our best water oxidation catalysts: a critical perspective
journal, June 2016

  • Fidelsky, Vicky; Butera, Valeria; Zaffran, Jeremie
  • Theoretical Chemistry Accounts, Vol. 135, Issue 7
  • DOI: 10.1007/s00214-016-1915-8

Water Oxidation by Amorphous Cobalt-Based Oxides: Volume Activity and Proton Transfer to Electrolyte Bases
journal, January 2014

  • Klingan, Katharina; Ringleb, Franziska; Zaharieva, Ivelina
  • ChemSusChem, Vol. 7, Issue 5
  • DOI: 10.1002/cssc.201301019

Nickel–vanadium monolayer double hydroxide for efficient electrochemical water oxidation
journal, June 2016

  • Fan, Ke; Chen, Hong; Ji, Yongfei
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11981

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Oxidatively Electrodeposited Thin-Film Transition Metal (Oxy)hydroxides as Oxygen Evolution Catalysts
journal, July 2016

  • Morales-Guio, Carlos G.; Liardet, Laurent; Hu, Xile
  • Journal of the American Chemical Society, Vol. 138, Issue 28
  • DOI: 10.1021/jacs.6b05196

Three-dimensional NiFe layered double hydroxide film for high-efficiency oxygen evolution reaction
journal, January 2014

  • Lu, Zhiyi; Xu, Wenwen; Zhu, Wei
  • Chem. Commun., Vol. 50, Issue 49
  • DOI: 10.1039/c4cc01625d

Spectroscopic Characterization of Mixed Fe–Ni Oxide Electrocatalysts for the Oxygen Evolution Reaction in Alkaline Electrolytes
journal, July 2012

  • Landon, James; Demeter, Ethan; İnoğlu, Nilay
  • ACS Catalysis, Vol. 2, Issue 8
  • DOI: 10.1021/cs3002644

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Orientation-Dependent Oxygen Evolution Activities of Rutile IrO 2 and RuO 2
journal, April 2014

  • Stoerzinger, Kelsey A.; Qiao, Liang; Biegalski, Michael D.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 10
  • DOI: 10.1021/jz500610u

Layered Double Hydroxides as Highly Efficient Photocatalysts for Visible Light Oxygen Generation from Water
journal, September 2009

  • Silva, Cláudia Gomes; Bouizi, Younès; Fornés, Vicente
  • Journal of the American Chemical Society, Vol. 131, Issue 38
  • DOI: 10.1021/ja905467v

Guidelines for the Rational Design of Ni-Based Double Hydroxide Electrocatalysts for the Oxygen Evolution Reaction
journal, August 2015

  • Diaz-Morales, Oscar; Ledezma-Yanez, Isis; Koper, Marc T. M.
  • ACS Catalysis, Vol. 5, Issue 9
  • DOI: 10.1021/acscatal.5b01638

Structural and Electronic Features of β-Ni(OH) 2 and β-NiOOH from First Principles
journal, October 2015

  • Tkalych, Alexander J.; Yu, Kuang; Carter, Emily A.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 43
  • DOI: 10.1021/acs.jpcc.5b08481

Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction
journal, October 2013

  • McCrory, Charles C. L.; Jung, Suho; Peters, Jonas C.
  • Journal of the American Chemical Society, Vol. 135, Issue 45
  • DOI: 10.1021/ja407115p

Homogeneously dispersed multimetal oxygen-evolving catalysts
journal, March 2016


Oxygen Evolution Reaction Electrocatalysis on Transition Metal Oxides and (Oxy)hydroxides: Activity Trends and Design Principles
journal, October 2015


Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting
journal, January 2015

  • Friebel, Daniel; Louie, Mary W.; Bajdich, Michal
  • Journal of the American Chemical Society, Vol. 137, Issue 3
  • DOI: 10.1021/ja511559d

Cobalt–Iron (Oxy)hydroxide Oxygen Evolution Electrocatalysts: The Role of Structure and Composition on Activity, Stability, and Mechanism
journal, March 2015

  • Burke, Michaela S.; Kast, Matthew G.; Trotochaud, Lena
  • Journal of the American Chemical Society, Vol. 137, Issue 10
  • DOI: 10.1021/jacs.5b00281

Heterogeneous Water Oxidation: Surface Activity versus Amorphization Activation in Cobalt Phosphate Catalysts
journal, January 2015

  • González-Flores, Diego; Sánchez, Irene; Zaharieva, Ivelina
  • Angewandte Chemie International Edition, Vol. 54, Issue 8
  • DOI: 10.1002/anie.201409333

A highly active and stable IrO x /SrIrO 3 catalyst for the oxygen evolution reaction
journal, September 2016


Nickel–Iron Oxyhydroxide Oxygen-Evolution Electrocatalysts: The Role of Intentional and Incidental Iron Incorporation
journal, April 2014

  • Trotochaud, Lena; Young, Samantha L.; Ranney, James K.
  • Journal of the American Chemical Society, Vol. 136, Issue 18
  • DOI: 10.1021/ja502379c

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Charge-Transfer Effects in Ni–Fe and Ni–Fe–Co Mixed-Metal Oxides for the Alkaline Oxygen Evolution Reaction
journal, December 2015


Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Activating lattice oxygen redox reactions in metal oxides to catalyse oxygen evolution
journal, January 2017

  • Grimaud, Alexis; Diaz-Morales, Oscar; Han, Binghong
  • Nature Chemistry, Vol. 9, Issue 5
  • DOI: 10.1038/nchem.2695

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction
journal, January 2014

  • Halck, Niels Bendtsen; Petrykin, Valery; Krtil, Petr
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 27
  • DOI: 10.1039/c4cp00571f

An object-oriented scripting interface to a legacy electronic structure code
journal, January 2002

  • Bahn, S. R.; Jacobsen, K. W.
  • Computing in Science & Engineering, Vol. 4, Issue 3
  • DOI: 10.1109/5992.998641

Unifying Kinetic and Thermodynamic Analysis of 2 e and 4 e Reduction of Oxygen on Metal Surfaces
journal, March 2014

  • Hansen, Heine A.; Viswanathan, Venkatasubramanian; Nørskov, Jens K.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 13
  • DOI: 10.1021/jp4100608

Phase Stability of Nickel Hydroxides and Oxyhydroxides
journal, January 2006

  • Van der Ven, A.; Morgan, D.; Meng, Y. S.
  • Journal of The Electrochemical Society, Vol. 153, Issue 2, p. A210-A215
  • DOI: 10.1149/1.2138572

Heterogeneous Water Oxidation: Surface Activity versus Amorphization Activation in Cobalt Phosphate Catalysts
journal, January 2015

  • González-Flores, Diego; Sánchez, Irene; Zaharieva, Ivelina
  • Angewandte Chemie, Vol. 127, Issue 8
  • DOI: 10.1002/ange.201409333

Improving Oxygen Electrochemistry through Nanoscopic Confinement
journal, February 2015

  • Doyle, Andrew D.; Montoya, Joseph H.; Vojvodic, Aleksandra
  • ChemCatChem, Vol. 7, Issue 5
  • DOI: 10.1002/cctc.201500103

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020


High-resolution X-ray luminescence extension imaging
journal, February 2021


Works referencing / citing this record:

Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides
journal, June 2019

  • Zhao, Zhenghang; Schlexer Lamoureux, Philomena; Kulkarni, Ambarish
  • ChemCatChem, Vol. 11, Issue 15
  • DOI: 10.1002/cctc.201900846

Impact of nanoparticle size and lattice oxygen on water oxidation on NiFeOxHy
journal, November 2018


The nickel battery positive electrode revisited: stability and structure of the β-NiOOH phase
journal, January 2018

  • Casas-Cabanas, Montse; Radin, Maxwell D.; Kim, Jongsik
  • Journal of Materials Chemistry A, Vol. 6, Issue 39
  • DOI: 10.1039/c8ta07460g