DynaMOST · Excited-State Dynamics of Molecular Solar Thermal Fuels

Excited-State Dynamics of Molecular Solar Thermal Fuels

Europe’s transition to a climate-neutral and secure energy system requires technologies that can store solar energy when the sun is available and release it when needed. Molecular Solar-Thermal (MOST) systems address this need by converting sunlight into a higher-energy molecular form and later releasing it as heat on demand. They act as rechargeable heat batteries at the molecular scale. However, only a small number of MOST candidates are currently known, and the factors that determine how much energy they can store, how fast they work, and how efficiently they use light are still poorly understood. This is true both for organometallic MOST fuels based on metal complexes and for purely organic systems such as cyclophanes. Excited-State Dynamics of Molecular Solar-Thermal Fuels (DynaMOST) is designed to gain a fundamental, quantum-level understanding of how these molecules absorb light and transform into energy-rich forms, and to use this understanding to guide the rational design of new, more efficient, and more sustainable MOST systems. In the longer term, the knowledge produced by the project is expected to support compact solar heat-battery concepts and help reduce reliance on scarce critical raw materials, thereby contributing to the EU’s climate, energy, and resource-security goals. The central objective of DynaMOST is to find the electronic and nuclear factors favouring the formation of the desired photoproducts in the aforementioned MOST systems and exploit these to design new synthetic targets. The specific Research and Innovation (R&I) objectives (R&IOs) are: - To explore the quantum mechanical description of ground- and excited-state electronic structures for the organometallic and organic MOST systems (a preparatory workpackage, WP-1): identify the electronic states involved in the photoisomerization reaction. - To implement theoretical methods beyond the current state-of-the-art for carrying out the dynamical simulations (an interface and implementation workpackage, WP-2): testing and benchmarking. - To understand the reasons for competing decay pathways after electronic excitation by executing the excited-state molecular dynamics simulations (a dynamical simulation workpackage, WP-3): identification of nuclear and electronic prerequisites to tailor photoproduct formation in solution. - To suggest novel MOST systems using earth-abundant metals (organometallic) or optimum linker lengths (organic), with higher energy storage and higher quantum yields (a rational design workpackage, WP-4). - To effectively execute all components of the proposal using the project management, dissemination and communication workpackage, WP-5.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз