Electronic structure of β-NiOOH with hydrogen vacancies and implications for energy conversion applications. (2nd May 2017)

• Record Type: Journal Article
• Authors: Fidelsky, Vicky; Furman, David; Khodorkovsky, Yuri; Elbaz, Yuval; Zeiri, Yehuda; Caspary Toroker, Maytal
• Is Part Of: MRS communications. Volume 7:Number 2(2017)
• Page Start: 206
• Page End: 213
• Publication Date: 2017-05-02
• Subjects: Materials -- Periodicals; 620.11
• DOI: 10.1557/mrc.2017.26
• Languages: English
• ISSNs: 2159-6859

Abstract

Abstract: 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.