Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis
Artikel i vetenskaplig tidskrift, 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, Kemi- och bioteknik, Polymerteknologi

D. Coso

Victor Gray

Chalmers, Kemi- och bioteknik, Polymerteknologi

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, Kemi- och bioteknik, Polymerteknologi

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 15587-15604

Molekylärt baserat termisk solenergi lagring och omvandling

Vetenskapsrådet (VR), 2012-01-01 -- 2015-12-31.