Probing the electronic structure and hydride occupancy in barium titanium oxyhydride through DFT-assisted solid-state NMR-Reference-Cited by-同舟云学术

Probing the electronic structure and hydride occupancy in barium titanium oxyhydride through DFT-assisted solid-state NMR

Published:2022 Issue:46 Volume:24 Page:28164-28173
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Aleksis Rihards¹²,Nedumkandathil Reji¹,Papawassiliou Wassilios¹,Carvalho José P.¹^ORCID,Jaworski Aleksander¹^ORCID,Häussermann Ulrich¹^ORCID,Pell Andrew J.¹³^ORCID

Affiliation:

1. Department of Materials and Environmental Chemistry, Stockholm University, SE-106 91 Stockholm, Sweden

2. Latvian Institute of Organic Synthesis, Aizkraukles 21, Riga, LV 1006, Latvia

3. Centre de RMN à Très Hauts Champs de Lyon (UMR 5082 – CNRS, ENS Lyon, UCB Lyon 1), Université de Lyon, 5 rue de la Doua, 69100 Villeurbanne, France

Abstract

Solid-state nuclear magnetic resonance coupled with quantum chemical calculations reveals that barium titanium oxyhydride has a bandstate electronic structure with single occupation of hydride sites and exhibits slow or no hydride ion dynamics with temperatures up to 420 K.

Funder

Agence Nationale de la Recherche

Vetenskapsrådet

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP04675J

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