Orthogonal chemistry in the design of rare-earth metal oxyhydrides

Evgenii Strugovshchikov; Aleksandr Pishtshev; Smagul Karazhanov

doi:10.1515/pac-2021-0207

Article

Orthogonal chemistry in the design of rare-earth metal oxyhydrides

Evgenii Strugovshchikov , Aleksandr Pishtshev and Smagul Karazhanov

Published/Copyright: July 2, 2021

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From the journal Pure and Applied Chemistry Volume 93 Issue 11

Abstract

Inorganic systems containing two or more kinds of anions, such as rare-earth metal oxyhydrides, have a number of interesting properties that can be used in the design and development of new functional materials with desired characteristics. Chemical synthesis of these materials can be accomplished by oxidation of metal hydrides. However, the oxidation process of a metal hydride is directly accompanied by the release of hydrogen; both processes are a combination of two sequential reactions. This is usually not favorable for the formation and crystallization of the ternary oxyhydride composition. One possible way to overcome this problem is to introduce an appropriate amount of oxygen atoms into certain interstitial positions adjacent to the metal sites of the hydride lattice. Guided by the ideas of orthogonality, we have proposed a theoretical model capable of providing a thorough understanding of the chemical processes occurring in a multicomponent system at the molecular level. This model opens the way for predicting a wide range of new, stable multi-anion compounds of different compositions. It can also control functionality by adding noncovalent interactions between different kinds of anions, which can lead to the formation of chiral structures or a significant increase in ferro- and piezoelectric properties.

Keywords: Computational chemistry; materials design; mixed-anion compounds; NICE 2020; orthogonal chemistry; rare-earth metal oxyhydrides

Corresponding author: Aleksandr Pishtshev, Institute of Physics, University of Tartu, W. Ostwaldi 1, 50411 Tartu, Estonia, e-mail: aleksandr.pishtshev@ut.ee

Article note: A collection of invited papers based on presentations at the Fifth International Conference on Bioinspired and Biobased Chemistry and Materials & Second International Conference on Optics, Photonics, & Materials (NICE 2020) held in Nice, France and online, Oct. 12–14, 2020.

Funding source: Eesti Teadusagentuur

Award Identifier / Grant number: PRG 347

Funding source: Norwegian NOTUR Supercomputing Facilities

Award Identifier / Grant number: nn4608k

Funding source: Norges Forskningsråd

Award Identifier / Grant number: 309827

Funding source: European Regional Development Fund

Acknowledgment

Computational work has been performed by using the Norwegian NOTUR Supercomputing Facilities through project nn4608k.

Research funding: E.S. acknowledges the support from the European Regional Development Fund. A.P. was supported by the Estonian Research Council grant PRG 347. S.Z.K. has received funding from the Research Council of Norway through project 309827.

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Published Online: 2021-07-02

Published in Print: 2021-11-25

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https://doi.org/10.1515/pac-2021-0207

Keywords for this article

Computational chemistry; materials design; mixed-anion compounds; NICE 2020; orthogonal chemistry; rare-earth metal oxyhydrides