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RESEARCH ARTICLE · Chemistry of Materials · 2018

Computational Screening of Hydration Reactions for Thermal Energy Storage: New Materials and Design Rules

Steven Kiyabu, Jeffrey S. Lowe, Alauddin Ahmed, Donald J. Siegel

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Computational Screening of Hydration Reactions for Thermal Energy Storage: New Materials and Design RulesOriginalGeochemical Continuity and Catalyst/Cofactor Replacement in the Emergence and Evolution of Life44Geochemische Kontinuität und Katalysator/Cofaktor‐Austausch für Ursprung und Evolution des Lebens5Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates22Adiabatic magnesium hydride system for hydrogen storage based on thermochemical heat storage: Numerical analysis of the dehydrogenation61Experimental and simulation analysis of the combined adsorption system driven by 80–140 °C heat source6A systematic screening approach for new materials for thermochemical energy storage and conversion based on the Strunz mineral classification system30Anion Sensing by Novel Triarylboranes Containing Boraanthracene: DFT Functional Assessment, Selective Interactions, and Mechanism Demonstration25Hydrated Salt/Graphite/Polyelectrolyte Organic-Inorganic Hybrids for Efficient Thermochemical Storage32Vacancy-enhanced cycle life and electrochemical performance of lithium-rich layered oxide Li2RuO387Theoretical discovery of high capacity hydrogen storage metal tetrahydrides103Virtual Issue on Machine-Learning Discoveries in Materials Science29Stabilization of K2CO3 in vermiculite for thermochemical energy storage134COMPOSITE SYSTEMS AND THERMODYNAMIC TOOLS FOR LONG-TERM SORPTION ENERGY STORAGE0State of the art on salt hydrate thermochemical energy storage systems for use in building applications210Multi-step hydration/dehydration mechanisms of rhombohedral Y 2 (SO 4 ) 3 : a candidate material for low-temperature thermochemical heat storage6Predicting Hydrogen Storage in Mofs via Machine Learning1Comment on “Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials”28Reply to “Comment on ‘Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials’”7Hydration mechanism in Ce-exchanged zeolites and heat release performances upon adsorption of water vapour in support of their potential use in thermochemical storage of energy under mild conditions of adsorbent regeneration and saturation24High capacity, low pressure hydrogen storage based on magnesium hydride and thermochemical heat storage: Experimental proof of concept57Core–Shell Encapsulation of Salt Hydrates into Mesoporous Silica Shells for Thermochemical Energy Storage90Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory7Searching for New Ferroelectric Materials Using High-Throughput Databases: An Experimental Perspective on BiAlO 3 and BiInO 327A Mechanism for Reversible Solid-State Transitions Involving Nitro Torsion43Primordial bioenergy sources: The two facets of adenosine triphosphate29Addressing energy storage needs at lower cost via on-site thermal energy storage in buildings142Evaluation of vehicle engine thermal energy system detection effect based on target detection algorithm0Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review14Ab Initio Study of the Defect Chemistry and Substitutional Strategies for Highly Conductive Li3YX6 (X = F, Cl, Br, and I) Electrolyte for the Application of Solid-State Batteries55Hydration reaction kinetics of SrCl2 and SrCl2-cement composite material for thermochemical energy storage37Thermochromism Perovskite (COOH(CH2)3NH3)2PbI4 Crystals: Single-Crystal to Single-Crystal Phase Transition and Excitation-Wavelength-Dependent Emission28Salt hydrate-based composite materials for thermochemical energy storage3High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys78Effects of interstitial water and alkali cations on the expansion, intercalation potential, and orbital coupling of nickel hexacyanoferrate from first principles13Experimental screening of salt hydrates for thermochemical energy storage for building heating application87Experimental investigation into cascade thermochemical energy storage system using SrCl2-cement and zeolite-13X materials31A study of the hydration and dehydration transitions of SrCl2 hydrates for use in heat storage40Advances and opportunities in thermochemical heat storage systems for buildings applications117Discovery of Salt Hydrates for Thermal Energy Storage47Review of salt hydrates-based thermochemical adsorption thermal storage technologies83Revisiting the BODIPY-borane dyad for the design of efficient aqueous phase molecular probes for anion recognition: A DFT/TD-DFT study4Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction2Revisiting salt hydrate selection for domestic heat storage applications41Computational Discovery of Thermochemical Heat Storage Materials Based on Chalcogenide and Complex Anion Salt Hydrates3Accelerating materials discovery for electrocatalytic water oxidation via center-environment deep learning in spinel oxides29Screening and property targeting of thermochemical energy storage materials in concentrated solar power using thermodynamics-based insights and mathematical optimization13Optimizing solid electrolytes with 3d transition metal doped Li3YCl6 for Li-ion batteries8Microstructural changes in thermochemical heat storage material over cycles: Insights from micro-X-ray computed tomography13NaI as suitable alkali halide hydrate for domestic thermochemical heat storage6Chemical Heat Storage Mechanism in Alkaline Earth Metal Oxide: Ab Initio Modeling of the Initial Hydration Reaction on MgO(001) Surface5Investigation on the Initial Stage of the Dehydration Process in Mg(OH)2 by Density Functional Theory Calculations3Limits of coefficient of performance of adsorption cooling cycle based on refrigerant’s type15The Fascinating World of Polymer Clathrate Hydrates: An Overview0Impact of scaling and design on salt hydrate thermochemical energy storage performance11Renewable approaches to building heat: exploring cutting-edge innovations in thermochemical energy storage for building heating70The fascinating world of polymer crystal hydrates: An overview3Review on solid-gas sorption heat storage: Materials, processes and system optimization16Thermochemical heat storage materials0Understanding Hydration Transitions of CaBr20Thermochemical Energy Storage Based on Salt Hydrates: A Comprehensive Review47Explainable Attention CNN for Predicting Properties of Heusler Alloys1Utilizing phase change materials in thermal energy systems: applications in waste heat recovery23Materials for thermochemical energy storage and conversion: attributes for low-temperature applications15Influence of Nanostructuring on the Dehydration Mechanism of NiF 2 ·4H 2 O: Structural, Thermal, and Kinetic Studies0Accelerated identification of galvanic corrosion-inhibiting intermetallics in Al alloys via high-throughput DFT calculations and machine learning1Epsomite (MgSO4⋅7H2O) particle-bed heat absorption: Dehydration solid-phase metamorphosis including caking under heated air flow0Application of Ibuprofen Sodium Dihydrate for Thermochemical Energy Storage0Low-temperature thermochemical energy storage behavior of Zn-doped phosphogypsum-based calcium sulfate dihydrate: Correlating defect evolution with electronic structure1Synergistic salt hydrates and advanced porous matrix composites for high-performance thermochemical heat storage: A review0

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