Steven Kiyabu, J. Lowe, Alauddin Ahmed
Feb 25, 2018
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Influential Citations
43
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Journal
Chemistry of Materials
Abstract
The implementation of thermal energy storage (TES) can improve the efficiency of existing industrial processes, and enable new applications that require the uptake/release of heat on-demand. Among the myriad strategies for TES, thermochemical hydration/dehydration reactions are arguably the most promising due to their high energy densities, simplicity, cost effectiveness, and potential for reversibility at moderate temperatures. The present study uses first-principles calculations to identify TES materials that can out-perform known compounds. High-throughput density functional theory calculations were performed on metal halide hydrates and hydroxides mined from the Inorganic Crystal Structure Database. In total, 265 hydration reactions were characterized with respect to their thermodynamic properties, gravimetric and volumetric energy densities, and operating temperatures. Promising reactions were identified for three temperature ranges: low ( 300 °C). Several hig...