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Title: Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations

Abstract

Solar thermal fuels (STF) store the energy of sunlight, which can then be released later in the form of heat, offering an emission-free and renewable solution for both solar energy conversion and storage. However, this approach is currently limited by the lack of low-cost materials with high energy density and high stability. In this Letter, we present an ab initio high-throughput computational approach to accelerate the design process and allow for searches over a broad class of materials. The high-throughput screening platform we have developed can run through large numbers of molecules composed of earth-abundant elements and identifies possible metastable structures of a given material. Corresponding isomerization enthalpies associated with the metastable structures are then computed. Using this high-throughput simulation approach, we have discovered molecular structures with high isomerization enthalpies that have the potential to be new candidates for high-energy density STF. We have also discovered physical principles to guide further STF materials design through structural analysis. More broadly, our results illustrate the potential of using high-throughput ab initio simulations to design materials that undergo targeted structural transitions.

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1211200
DOE Contract Number:  
DE-AR0000180
Resource Type:
Journal Article
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 14; Journal Issue: 12; Journal ID: ISSN 1530-6984
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Y, and Grossman, JC. Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations. United States: N. p., 2014. Web. doi:10.1021/nl5034073.
Liu, Y, & Grossman, JC. Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations. United States. https://doi.org/10.1021/nl5034073
Liu, Y, and Grossman, JC. 2014. "Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations". United States. https://doi.org/10.1021/nl5034073.
@article{osti_1211200,
title = {Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations},
author = {Liu, Y and Grossman, JC},
abstractNote = {Solar thermal fuels (STF) store the energy of sunlight, which can then be released later in the form of heat, offering an emission-free and renewable solution for both solar energy conversion and storage. However, this approach is currently limited by the lack of low-cost materials with high energy density and high stability. In this Letter, we present an ab initio high-throughput computational approach to accelerate the design process and allow for searches over a broad class of materials. The high-throughput screening platform we have developed can run through large numbers of molecules composed of earth-abundant elements and identifies possible metastable structures of a given material. Corresponding isomerization enthalpies associated with the metastable structures are then computed. Using this high-throughput simulation approach, we have discovered molecular structures with high isomerization enthalpies that have the potential to be new candidates for high-energy density STF. We have also discovered physical principles to guide further STF materials design through structural analysis. More broadly, our results illustrate the potential of using high-throughput ab initio simulations to design materials that undergo targeted structural transitions.},
doi = {10.1021/nl5034073},
url = {https://www.osti.gov/biblio/1211200}, journal = {Nano Letters},
issn = {1530-6984},
number = 12,
volume = 14,
place = {United States},
year = {Mon Dec 01 00:00:00 EST 2014},
month = {Mon Dec 01 00:00:00 EST 2014}
}