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Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis

TitleExploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis
Publication TypeJournal Article
Year of Publication2014
AuthorsBörjesson, Karl, Dušan Ćoso, Victor Gray, Jeffrey C. Grossman, Jingqi Guan, Charles B. Harris, Norbert Hertkorn, Zongrui Hou, Yosuke Kanai, Donghwa Lee, Justin P. Lomont, Arun Majumdar, Steven K. Meier, Kasper Moth-Poulsen, Randy L. Myrabo, Son C. Nguyen, Rachel A. Segalman, Varadharajan Srinivasan, Willam B. Tolman, Nikolai Vinokurov, Peter C. K. Vollhardt, and Timothy W. Weidman
JournalChemistry – A European Journal
Volume20
Issue47
Pagination15587-15604
Date Published11/2014
ISBN Number1521-3765
Keywordsab initio calculations, iron, isomerization, photochemistry, ruthenium
Abstract

A study of the scope and limitations of varying the ligand framework around the dinuclear core of FvRu2 in its function as a molecular solar thermal energy storage framework is presented. It includes DFT calculations probing the effect of substituents, other metals, and CO exchange for other ligands on ΔHstorage. Experimentally, the system is shown to be robust in as much as it tolerates a number of variations, except for the identity of the metal and certain substitution patterns. Failures include 1,1′,3,3′-tetra-tert-butyl (4), 1,2,2′,3′-tetraphenyl (9), diiron (28), diosmium (24), mixed iron-ruthenium (27), dimolybdenum (29), and ditungsten (30) derivatives. An extensive screen of potential catalysts for the thermal reversal identified AgNO3–SiO2 as a good candidate, although catalyst decomposition remains a challenge.

URLhttp://onlinelibrary.wiley.com/doi/10.1002/chem.201404170/abstract
Short TitleExploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy StorageChem. Eur. J.