Elucidation of superionic conduction in K 2 NiF 4 -type Ba–Li oxyhydrides from a first-principles molecular dynamics study

Journal of Materials Chemistry A 2026 Open access

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Authors: Jun Haruyama, Fumitaka Takeiri, Genki Kobayashi, Osamu Sugino
DOI: 10.1039/d5ta08063k
Cited by: 4
References: 60

Abstract

The microscopic hydride-ion (H − ) dynamics and superionic conduction characteristics of K 2 NiF 4 -type oxyhydrides, Ba 1.75 LiH 2.7 O 0.9 , were investigated by first-principles molecular dynamics simulations.

Fields of Study & Subjects

Inorganic Fluorides and Related Compounds Hydrogen Storage and Materials Thermal Expansion and Ionic Conductivity

Publication details

Journal / source
Journal of Materials Chemistry A
Publisher
Royal Society of Chemistry (RSC)
Volume
14
Issue
14
Pages
8332–8342
Publication date
1 January 2026
Language
EN