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

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• 作者：Yun Liu ; Jeffrey C. Grossman
• 刊名：Nano Letters
• 出版年：2014
• 出版时间：December 10, 2014
• 年：2014
• 卷：14
• 期：12
• 页码：7046-7050
• 全文大小：288K
• ISSN：1530-6992

文摘

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.

Keywords:

Solar thermal fuel; high-throughput computation; ab initio simulation; photoisomerization