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.





ab initio calculations


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 15587-15604

Molecular Solar Thermal Energy Storage and Conversion

Swedish Research Council (VR), 2012-01-01 -- 2015-12-31.

Subject Categories

Polymer Chemistry

Areas of Advance


Materials Science



More information

Latest update