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
ab initio calculations
ruthenium
isomerization
iron
Author
Karl Börjesson
Chalmers, Chemical and Biological Engineering, Polymer Technology
D. Coso
Victor Gray
Chalmers, Chemical and Biological Engineering, Polymer Technology
J. C. Grossman
J. Q. Guan
C. B. Harris
N. Hertkorn
Z. R. Hou
Y. Kanai
D. Lee
J. P. Lomont
A. Majumdar
S. K. Meier
Kasper Moth-Poulsen
Chalmers, Chemical and Biological Engineering, Polymer Technology
R. L. Myrabo
S. C. Nguyen
R. A. Segalman
V. Srinivasan
W. B. Tolman
N. Vinokurov
K. P. C. Vollhardt
T. W. Weidman
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) (2011-4343), 2012-01-01 -- 2015-12-31.
Subject Categories (SSIF 2011)
Polymer Chemistry
Areas of Advance
Energy
Materials Science
DOI
10.1002/chem.201404170