Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis
Journal article, 2014
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 Delta H-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-tert-butyl (4), 1,2,2',3'-tetraphenyl (9), diiron (28), diosmium (24), mixed iron-ruthenium (27), dimolybdenum (29), and di-tungsten (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.
photochemistry
isomerization
iron
ruthenium
ab initio calculations
Author
Karl Börjesson
Polymer Technology
D. Coso
University of California at Berkeley
Victor Gray
Chalmers, Chemical and Biological Engineering, Polymer Technology
J. C. Grossman
Massachusetts Institute of Technology (MIT)
J. Q. Guan
Helmholtz-Zentrum Geesthacht
C. B. Harris
Massachusetts Institute of Technology (MIT)
N. Hertkorn
University of California at Berkeley
Jilin University
Z. R. Hou
University of California at Berkeley
Y. Kanai
Lawrence Berkeley National Laboratory
The University of North Carolina at Chapel Hill
D. Lee
The University of North Carolina at Chapel Hill
J. P. Lomont
University of California at Berkeley
A. Majumdar
University of California at Berkeley
Stanford University
S. K. Meier
University of California at Berkeley
Kasper Moth-Poulsen
Polymer Technology
R. L. Myrabo
University of California at Berkeley
S. C. Nguyen
University of California at Berkeley
R. A. Segalman
University of California at Berkeley
V. Srinivasan
Indian Institute of Science
W. B. Tolman
University of California at Berkeley
N. Vinokurov
University of California at Berkeley
K. P. C. Vollhardt
University of California at Berkeley
T. W. Weidman
University of California at Berkeley
Chemistry - A European Journal
0947-6539 (ISSN) 1521-3765 (eISSN)
Vol. 20 47 15587-15604Molecular Solar Thermal Energy Storage and Conversion
Swedish Research Council (VR) (2011-3613), 2012-01-01 -- 2015-12-31.
Subject Categories
Polymer Chemistry
Areas of Advance
Energy
Materials Science
DOI
10.1002/chem.201404170