Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations,Syntheses, Structures,Kinetics, and Catalysis |
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| Authors: | Dr. Karl Börjesson Dr. Dušan Ćoso Victor Gray Prof. Dr. Jeffrey C. Grossman Prof. Dr. Jingqi Guan Prof. Dr. Charles B. Harris Dr. Norbert Hertkorn Dr. Zongrui Hou Prof. Dr. Yosuke Kanai Dr. Donghwa Lee Justin P. Lomont Prof. Dr. Arun Majumdar Dr. Steven K. Meier Prof. Dr. Kasper Moth‐Poulsen Dr. Randy L. Myrabo Son C. Nguyen Prof. Dr. Rachel A. Segalman Prof. Dr. Varadharajan Srinivasan Dr. Willam B. Tolman Dr. Nikolai Vinokurov Prof. Dr. K. Peter C. Vollhardt Dr. Timothy W. Weidman |
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| Affiliation: | 1. Department of Chemical and Biological Engineering, Chalmers University of Technology, 41296 Gothenburg (Sweden);2. Department of Mechanical Engineering, University of California at Berkeley, Berkeley, CA 94720‐1740 (USA);3. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (USA);4. Department of Chemistry, University of California at Berkeley, Berkeley, California 94720‐1460 (USA);5. College of Chemistry, Jilin University, Changchun 130023 (PR China);6. Analytical Biogeochemistry, Helmholtz Zentrum München, 85764 Neuherberg (Germany);7. Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599‐3290 (USA);8. Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (USA);9. Present address: Department of Mechanical Engineering, Stanford University, Stanford, California 94305‐3030 (USA);10. Department of Chemical and Biomolecular Engineering, University of California at Berkeley, Berkeley, CA 94720‐1462 (USA);11. Department of Chemistry, Indian Institute of Science Education and Research, Bhopal (India) |
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| 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. |
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| Keywords: | ab initio calculations iron isomerization photochemistry ruthenium |
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