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Electronic structure of β-NiOOH with hydrogen vacancies and implications for energy conversion applications

Published online by Cambridge University Press:  02 May 2017

Vicky Fidelsky ,
David Furman ,
Yuri Khodorkovsky ,
Yuval Elbaz ,
Yehuda Zeiri  and
Maytal Caspary Toroker Open the ORCID record for Maytal Caspary Toroker [Opens in a new window]
Vicky Fidelsky
Affiliation:
The Nancy and Stephen Grand Technion Energy Program, Technion – Israel Institute of Technology, Haifa 3200003, Israel
David Furman
Affiliation:
Division of Chemistry, NRCN, P.O. Box 9001, Beer-Sheva 84190, Israel Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, Hebrew University of Jerusalem, Jerusalem 91904, Israel
Yuri Khodorkovsky
Affiliation:
Division of Chemistry, NRCN, P.O. Box 9001, Beer-Sheva 84190, Israel
Yuval Elbaz
Affiliation:
Department of Materials Science and Engineering, Technion – Israel Institute of Technology, Haifa 3200003, Israel
Yehuda Zeiri
Affiliation:
Division of Chemistry, NRCN, P.O. Box 9001, Beer-Sheva 84190, Israel Biomedical Engineering, Ben Gurion University, Beer-Sheva 94105, Israel
Maytal Caspary Toroker*
Affiliation:
Department of Materials Science and Engineering, Technion – Israel Institute of Technology, Haifa 3200003, Israel
*
Address all Correspondence to M. Caspary Toroker at maytalc@tx.technion.ac.il
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Abstract

Nickel oxide-based materials have attracted significant interest for a variety of energy conversion applications although many of their structures remain unresolved. In this study, Density Functional Theory+U (DFT+U) and hybrid DFT calculations are used to analyze the properties of crystalline nickel oxyhydroxide (β-NiOOH) with hydrogen (H) vacancies. Hydrogen vacancies are found to lower the band gap without creating states inside the band gap. Inter-layer crossing is a possible transport pathway, while intra-layer transport is inhibited. Bulk modulus is not influenced by H vacancies in the crystal. β-NiOOH with H vacancies exhibits good electronic properties, essential for solid electrolytes and anodes in solid oxide fuel cells.

Type
Research Letters
Information
MRS Communications , Volume 7 , Issue 2 , June 2017 , pp. 206 - 213
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Copyright
Copyright © Materials Research Society 2017 

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