Scientific background
Society faces major energy, pollution, and global warming challenges from the use of fossil fuels. The world’s growing population requires a shift to renewable energy sources, and international agreements aim for carbon neutrality by 2050. The EU Green Deal aims to decouple economic growth from these resources through a circular economy. The EU’s reliance on external countries for fossil fuels and raw materials threatens energy supply and security. The transition to carbon neutrality requires secure and diverse sources of critical raw materials and a circular economy.
Solar energy is abundant and available, and it can be stored as heat or fuels such as hydrogen. CO2, H2O, and N2 can be converted into fuels by photocatalysis or photoelectrochemistry, but efficiency is low. New materials with engineered properties are being researched to achieve industrialization.
Over the last 8 years, Single-atom catalysis (SAC) has become the most active area in heterogeneous photocatalysis. Downsizing metals to single atoms enhances their photocatalytic efficiency by increasing charge separation/transfer, creating more active sites for reactions, and broadening light-harvesting. SAC offers high configurability for surface modification, boosting selectivity and efficiency. Additionally, the simple structure of SAC allows for correlation between structure and performance, leading to a better understanding of photocatalytic reactions and rational design. Despite its potential, SAC applications in photocatalysis are still in their early stages. However, SAC’s advantages make it a promising approach for renewable energy conversion. Research is needed to develop highly efficient, scalable, safe, and recyclable photocatalysts for access to renewable energy sources at affordable costs.
The three main challenges three restricting the use of SACs in real applications have yet to be addressed i) the difficult control of electronic properties and coordination environment of transition metals (TMs), ii) TMs’ limited loading over the substrate due to strong tendency for agglomeration and clustering, and iii) the used supports usually providing only a passive trap for TMs embedding without any further role in the catalytic process. The new generations of SA-based photocatalysts thus need to be robust, easily tuneable in terms of the used transition metals and their electronic properties, have active support, show large product versatility, allow full recyclability, and reasonable cost.
The scientific objective of SAN4Fuel project is to develop a new class of hybrid catalysts combining photoactive semiconducting nanostructures (2D thin films, nanoflakes, nanotubes, nanorods, etc.) and carbon based nanostructures (graphene derivatives, carbon dots, g-C3N4) with co-catalysts in the form of single atoms. The desired goal is to exploit Earth-abundant elements including Fe, Co, Ni, or Cu for the production of sustainable energy sources/fuels such as hydrogen and C1–C3 hydrocarbons via the photocatalytic water splitting and CO2 reduction.
One of the strategies to achieve this goal the SAN4Fuel will use the Computationally Guided Catalyst Design and Optimization (CGCDO) approach due to the most powerful supercomputer installed in VSB-TUO Ostrava and exploiting the expertise of VSB-TUO team. CGCDO) is a computational approach to designing and optimizing catalysts for chemical reactions. It involves the use of computer simulations, computational models, and machine learning algorithms to design and optimize catalysts that are more efficient, selective, and stable compared to traditional catalysts.
The benefits of CGCDO include the ability to identify new and improved catalysts, reduce the time and cost associated with experimental trials, and improve the overall efficiency and sustainability of chemical processes. It is being used in various industries, including petrochemicals, pharmaceuticals, and energy production
