Title: The nickel battery positive electrode revisited: stability and structure of the β-NiOOH phase

Journal Article · · Journal of Materials Chemistry. A
DOI: https://doi.org/10.1039/c8ta07460g · OSTI ID:1543821
ORCiD logo [1];  [2];  [3];  [4];  [2]; ORCiD logo [5]
  1. CIC energiGUNE, Miñano (Spain)
  2. Univ. of California, Santa Barbara, CA (United States)
  3. Stony Brook Univ., NY (United States)
  4. Stony Brook Univ., NY (United States); Cambridge Univ. (United Kingdom)
  5. Univ. Autonoma de Barcelona (Spain)
+ Show Author Affiliations

In this work, the crystal structure of the nickel battery positive electrode material, β-NiOOH, is analyzed through a joint approach involving NMR and FTIR spectroscopies, powder neutron diffraction and DFT calculations. The obtained results confirm that structural changes occur during the β-Ni(OH)2/β-NiOOH transformation leading to a metastable crystal structure with a TP2 host lattice. This structure involves two types of hydrogen atoms both forming primary and secondary hydrogen bonds. The formation of TP2 NiOOH as opposed to the more stable P3 host type during β-Ni(OH)2/β-NiOOH transformation has a kinetic origin that can be understood by a lower strain penalty involved in the transformation.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). NorthEast Center for Chemical Energy Storage (NECCES); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); State Univ. of New York (SUNY), Albany, NY (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
Ministry of Economy and Competitiveness (MINECO); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; SC0012583
OSTI ID:
1543821
Journal Information:
Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 39 Vol. 6; ISSN JMCAET; ISSN 2050-7488
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

References (55)

The Role of Surface and Interface Energy on Phase Stability of Nanosized Insertion Compounds journal April 2009
Die Struktur höherer Nickelhydroxyde journal February 1950
Zur Kenntnis der Nickelhydroxidelektrode. II. �ber die Oxydationsprodukte von Nickel(II)-hydroxiden journal April 1969
Studies concerning charged nickel hydroxide electrodes I. Measurement of reversible potentials journal January 1980
Three fundamental questions on one of our best water oxidation catalysts: a critical perspective journal June 2016
Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides journal April 2017
Zur kenntnis der nickelhydroxidelektrode—IV. Kristallstrukturuntersuchung des hochoxidierten γ1-Nickelhydroxids journal May 1971
Characterization of the β-Ni(OH)2/β-NiOOH system by positron lifetime spectroscopy journal August 1988
Review of the structure and the electrochemistry of nickel hydroxides and oxy-hydroxides journal January 1982
Recent advances in magnetic structure determination by neutron powder diffraction journal October 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
EXAFS study of the Jahn-Teller distortion in layered nickel oxyhydroxide journal December 1997
Structural defects and electrochemical reactivity of β-Ni(OH)2 journal December 1996
Linking the electronic structure of solids to their thermodynamic and kinetic properties journal March 2010
Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides journal January 2018
Structural and Electronic Features of β-Ni(OH) 2 and β-NiOOH from First Principles journal October 2015
In Situ Neutron Powder Diffraction of a Nickel Hydroxide Electrode journal October 2004
Ozonation:  A Unique Route To Prepare Nickel Oxyhydroxides. Synthesis Optimization and Reaction Mechanism Study journal January 2005
Deciphering the Structural Transformations during Nickel Oxyhydroxide Electrode Operation
  • Casas-Cabanas, Montse; Canales-Vázquez, Jesús; Rodríguez-Carvajal, Juan
  • Journal of the American Chemical Society, Vol. 129, Issue 18 https://doi.org/10.1021/ja068433a
journal May 2007
Mosaic Texture and Double c -Axis Periodicity of β-NiOOH: Insights from First-Principles and Genetic Algorithm Calculations journal November 2014
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
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
New insights on the microstructural characterisation of nickel hydroxides and correlation with electrochemical properties journal January 2006
Occupation matrix control of d- and f-electron localisations using DFT + U journal January 2014
The importance of nickel oxyhydroxide deprotonation on its activity towards electrochemical water oxidation journal January 2016
Stacking faults in the structure of nickel hydroxide: a rationale of its high electrochemical activity journal January 1997
Redox and electrochemical water splitting catalytic properties of hydrated metal oxide modified electrodes journal January 2013
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Improved tetrahedron method for Brillouin-zone integrations journal June 1994
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations journal May 2003
First-principles prediction of redox potentials in transition-metal compounds with LDA + U journal December 2004
Effective interactions between the N − H bond orientations in lithium imide and a proposed ground-state structure journal October 2006
First-principles investigation of metal-hydride phase stability: The Ti-H system journal August 2007
Nondilute diffusion from first principles: Li diffusion in Li x TiS 2 journal September 2008
DFT + U calculations of the ground state and metastable states of uranium dioxide journal June 2009
Van der Waals density functionals applied to solids journal May 2011
Thermodynamics of the Zr-O system from first-principles calculations journal September 2013
Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles journal December 2013
Van der Waals Density Functional for General Geometries journal June 2004
Rietveld refinement of Debye–Scherrer synchrotron X-ray data from Al 2 O 3 journal April 1987
Refinement of the structure of deuterated nickel hydroxide, Ni(OD)2, by powder neutron diffraction and evidence for structural disorder in samples with high surface area journal February 1986
Investigation of the Second Discharge Plateau of the β(III)-NiOOH/β(II)-Ni(OH)[sub 2] System journal January 1999
The Structure of Ni(OH)[sub 2]: From the Ideal Material to the Electrochemically Active One journal June 1999
Low-Temperature Synthesis of LiNiO[sub 2] journal January 1997
Effect of Coprecipitated Metal Ions on the Electrochemistry of Nickel Hydroxide Thin Films: Cyclic Voltammetry in 1M KOH journal January 1989
Phase Stability of Nickel Hydroxides and Oxyhydroxides journal January 2006
Infrared Spectroscopic Investigation of Charged Nickel Hydroxide Electrodes journal January 1967
Electronic structure of β -NiOOH with hydrogen vacancies and implications for energy conversion applications journal May 2017
Van der Waals density functionals applied to solids text January 2011
First-principles prediction of redox potentials in transition-metal compounds with LDA+U text January 2004

Cited By (2)

Expansion of the urea electrocatalytic oxidation window by adsorbed nickel ions journal July 2019
A self-reconstructed (oxy)hydroxide@nanoporous metal phosphide electrode for high-performance rechargeable zinc batteries journal January 2019

Similar Records

Related Subjects

25 ENERGY STORAGE
Chemistry
Energy & Fuels
Materials Science