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Thermally stable and tunable hydride-ion incorporation in Sc-doped BaZrO3
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DOI：10.1039/D6TA02652D.png)
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Abstract
En 中文
Hydride ions (H−) endow oxides with various functionalities such as catalytic activity and superconductivity. However; precise control of the H− content is difficult because introduction of H− depends on the reduction of transition-metal cations; which is governed not only by thermodynamic parameters such as T and pO2 but also by kinetics. Additionally; charge compensation by unstable reduced cations makes H− thermally unstable. This study proposes to enable H− introduction by acceptor doping; where the H− content is stoichiometric and its thermostability is enhanced owing to stable acceptors. Based on the defect formation energy calculations; Sc-doped BaZrO3 was selected as a host oxide and heat-treated with CaH2 at 500 °C for 48 h. Even under a strong reducing atmosphere; cation reduction hardly occurred; as confirmed by unchanged lattice parameters and the absence of Zr3+ electron paramagnetic resonance peaks. 1H MAS NMR spectra revealed that H− was successfully introduced and its content was precisely controlled by the acceptor doping level. Moreover; H− compensated by the acceptor was retained above 800 °C regardless of H− content; and Sc doping preferentially stabilized cis coordination; as confirmed by 45Sc MAS NMR. Therefore; acceptor doping offers an effective approach for introducing stoichiometric and thermally stable H− into oxides.
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