Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**

Lee, Jeongjae; Dey, Sunita; Dutton, Siân E.; Grey, Clare P.

doi:10.1002/ange.202112688

Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**

Journal Article · Mon Jan 10 00:00:00 EST 2022 · Angewandte Chemie

DOI:https://doi.org/10.1002/ange.202112688· OSTI ID:1839296

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Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW UK
Cavendish Laboratory University of Cambridge JJ Thomson Avenue Cambridge CB3 0HE UK

Abstract

Many technologically relevant materials for advanced energy storage and catalysis feature reduced transition‐metal (TM) oxides that are often nontrivial to prepare because of the need to control the reducing nature of the atmosphere in which they are synthesized. Herein, we show that an ab initio predictive synthesis strategy can be used to produce multi‐gram‐scale products of various MgV _x O _y ‐type phases (δ‐MgV ₂ O ₅ , spinel MgV ₂ O ₄ , and MgVO ₃ ) containing V ³⁺ or V ⁴⁺ relevant for Mg‐ion battery cathodes. Characterization of these phases using ²⁵ Mg solid‐state NMR spectroscopy illustrates the potential of ²⁵ Mg NMR for studying reversible magnesiation and local charge distributions. Rotor‐assisted population transfer (RAPT) is used as a much‐needed signal‐to‐noise enhancement technique. The ab initio guided synthesis method is seen as a step forward towards a predictive synthesis strategy for targeting specific complex TM oxides with variable oxidation states of technological importance.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0012704

OSTI ID:: 1839296

Journal Information:: Angewandte Chemie, Journal Name: Angewandte Chemie Journal Issue: 8 Vol. 134; ISSN 0044-8249

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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