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.
isomerization
ruthenium
ab initio calculations
iron
photochemistry
Author
Karl Börjesson
Polymer Technology
D. Coso
University of California
Victor Gray
Chalmers, Chemical and Biological Engineering, Polymer Technology
J. C. Grossman
Massachusetts Institute of Technology (MIT)
J. Q. Guan
Helmholtz Association of German Research Centres
C. B. Harris
Massachusetts Institute of Technology (MIT)
N. Hertkorn
Jilin University
University of California
Z. R. Hou
University of California
Y. Kanai
The University of North Carolina System
Lawrence Berkeley National Laboratory
D. Lee
The University of North Carolina System
J. P. Lomont
University of California
A. Majumdar
University of California
Stanford University
S. K. Meier
University of California
Kasper Moth-Poulsen
Polymer Technology
R. L. Myrabo
University of California
S. C. Nguyen
University of California
R. A. Segalman
University of California
V. Srinivasan
Indian Institute of Science
W. B. Tolman
University of California
N. Vinokurov
University of California
K. P. C. Vollhardt
University of California
T. W. Weidman
University of California
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 (SSIF 2011)
Polymer Chemistry
Areas of Advance
Energy
Materials Science
DOI
10.1002/chem.201404170