1. Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis.
- Author
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Börjesson, Karl, Ćoso, Dušan, Gray, Victor, Grossman, Jeffrey C., Guan, Jingqi, Harris, Charles B., Hertkorn, Norbert, Hou, Zongrui, Kanai, Yosuke, Lee , Donghwa, Lomont, Justin P., Majumdar, Arun, Meier, Steven K., Moth ‐ Poulsen, Kasper, Myrabo, Randy L., Nguyen, Son C., Segalman, Rachel A., Srinivasan, Varadharajan, Tolman, Willam B., and Vinokurov, Nikolai
- Subjects
HEAT storage ,FULVALENES ,HYDROCARBONS ,SURFACE chemistry ,CATALYSIS - Abstract
A study of the scope and limitations of varying the ligand framework around the dinuclear core of FvRu
2 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 Δ Hstorage . 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. [ABSTRACT FROM AUTHOR]- Published
- 2014
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