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

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.