Computational Screening of Hydration Reactions for Thermal Energy Storage: New Materials and Design Rules
作者： Steven Kiyabu , Jeffrey S. Lowe , Alauddin Ahmed , Donald J. Siegel
DOI: 10.1021/ACS.CHEMMATER.7B05230
关键词: Thermodynamics 、 Halide 、 Metal 、 Gravimetric analysis 、 Inorganic Crystal Structure Database 、 Thermal energy storage 、 Energy (signal processing) 、 Cost effectiveness 、 Materials science 、 Density functional theory
摘要: 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 …
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