These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Improving Hydride Conductivity in Layered Perovskites via Crystal Engineering
preprintsubmitted on 28.07.2020, 18:58 and posted on 29.07.2020, 10:30 by Harry W. T. Morgan, Harry J. Stroud, Neil Allan
Hydride ion conduction in layered perovskites is of great interest for sustainable-energy applications. In this report we study Ba2ScHO3, a recently synthesized oxyhydride with an unusual anion ordering, using a multifaceted density functional theory approach involving both transition state calculations and molecular dynamics simulations. Beyond simply identifying the key ion migration pathways, we perform detailed analysis of transition states and identify key interactions which drive trends in ionic mobility. Our key findings are that ionic mobility is, remarkably, independent of hydride-oxide disorder, the dominant migration pathway changes under pressure, and a reduction in A-site cation size accelerates hydride diffusion. Local structural flexibility along migration pathways is understood in terms of dimensionality and ionic size, and we thus identify crystal engineering principles for rational design of ion conductors. On the basis of our new insights into these materials, we predict that Sr2ScHO3 will show improved conductivity over existing analogues.
Read the published paper
Tier 2 Hub in Materials and Molecular Modelling
Engineering and Physical Sciences Research CouncilFind out more...