Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis. Issue 47 (3rd October 2014)

• Record Type: Journal Article
• Authors: 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.; Vinokurov, Nikolai; Vollhardt, K. Peter C.; Weidman, Timothy W.
• Is Part Of: Chemistry. Volume 20:Issue 47(2014)
• Page Start: 15587
• Page End: 15604
• Publication Date: 2014-10-03
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201404170
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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 Δ<italic>H</italic>_storage. 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‐<italic>tert</italic>‐butyl (<bold>4</bold>), 1, 2, 2′, 3′‐tetraphenyl (<bold>9</bold>), diiron (<bold>28</bold>), diosmium (<bold>24</bold>), mixed iron‐ruthenium (<bold>27</bold>), dimolybdenum (<bold>29</bold>), and ditungsten (<bold>30</bold>) derivatives. An extensive screen of potential catalysts for the thermal reversal identified AgNO₃–SiO₂ as a good candidate, although catalyst decomposition remains a challenge.</p> </abstract>