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Title: Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis

Abstract

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.

Authors:
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Publication Date:
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1210971
DOE Contract Number:  
DE-AR0000180
Resource Type:
Journal Article
Journal Name:
Chemistry - A European Journal
Additional Journal Information:
Journal Volume: 20; Journal Issue: 47; Journal ID: ISSN 0947-6539
Country of Publication:
United States
Language:
English

Citation Formats

Borjesson, K, Coso, D, Gray, V, Grossman, JC, Guan, JQ, Harris, CB, Hertkorn, N, Hou, ZR, Kanai, Y, Lee, D, Lomont, JP, Majumdar, A, Meier, SK, Moth-Poulsen, K, Myrabo, RL, Nguyen, SC, Segalman, RA, Srinivasan, V, Tolman, WB, Vinokurov, N, Vollhardt, KPC, and Weidman, TW. Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis. United States: N. p., 2014. Web. doi:10.1002/chem.201404170.
Borjesson, K, Coso, D, Gray, V, Grossman, JC, Guan, JQ, Harris, CB, Hertkorn, N, Hou, ZR, Kanai, Y, Lee, D, Lomont, JP, Majumdar, A, Meier, SK, Moth-Poulsen, K, Myrabo, RL, Nguyen, SC, Segalman, RA, Srinivasan, V, Tolman, WB, Vinokurov, N, Vollhardt, KPC, & Weidman, TW. Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis. United States. https://doi.org/10.1002/chem.201404170
Borjesson, K, Coso, D, Gray, V, Grossman, JC, Guan, JQ, Harris, CB, Hertkorn, N, Hou, ZR, Kanai, Y, Lee, D, Lomont, JP, Majumdar, A, Meier, SK, Moth-Poulsen, K, Myrabo, RL, Nguyen, SC, Segalman, RA, Srinivasan, V, Tolman, WB, Vinokurov, N, Vollhardt, KPC, and Weidman, TW. 2014. "Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis". United States. https://doi.org/10.1002/chem.201404170.
@article{osti_1210971,
title = {Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis},
author = {Borjesson, K and Coso, D and Gray, V and Grossman, JC and Guan, JQ and Harris, CB and Hertkorn, N and Hou, ZR and Kanai, Y and Lee, D and Lomont, JP and Majumdar, A and Meier, SK and Moth-Poulsen, K and Myrabo, RL and Nguyen, SC and Segalman, RA and Srinivasan, V and Tolman, WB and Vinokurov, N and Vollhardt, KPC and Weidman, TW},
abstractNote = {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.},
doi = {10.1002/chem.201404170},
url = {https://www.osti.gov/biblio/1210971}, journal = {Chemistry - A European Journal},
issn = {0947-6539},
number = 47,
volume = 20,
place = {United States},
year = {Fri Oct 03 00:00:00 EDT 2014},
month = {Fri Oct 03 00:00:00 EDT 2014}
}