Considering the transformation of the industry from linear to circular and ultimately regenerative value chains, the chemical industry in particular must explore the potential of switching from fossil to renewable carbon resources as a source of raw materials. This transition is intended to decouple chemical production from fossil resources and the greenhouse gas emissions resulting from the use of fossil raw materials, thus achieving the transition to a more sustainable production of platform chemicals. Among the renewable, non-fossil resources, side streams and waste streams of lignocellulose-based biomass, which consists of cellulose, hemicellulose and lignin, are readily available and usually cost-effective.

The potential of these widely available side streams and waste streams is currently insufficiently exploited in the chemical industry. Therefore, the CARBO-DIOL2.0 project aims to use carbohydrate-rich side/waste streams that do not compete with food production to produce chemicals that can be used as monomers, functional chemicals and solvents.

α-ω diols are currently one of the most important classes of platform chemicals. They are produced in large volumes: for example, the global annual production of tetrahydrofuran and butanediol with 1.5 million tons, as well as the worldwide annual hexanediol production of 1.6 million tons. The growth rates for α-ω-diols as platform chemicals are predicted to be between 6 and 10%, making these chemicals, which are currently produced based on the petrochemical value chain, among the intermediates with the highest projected growth rates – for bio-based diols, growth rates are predicted to exceed analogue petro-based products in the double-digit range.

Figure 1. The proposed catalytic transformation pathway of the CARBO-DIOL2.0 project from carbohydrate-rich side and waste streams to α-ω-diols and subsequent conversion to α-ω-functionalized monomers.

Our CARBO-DIOL2.0 project is based on the principles of green chemistry to establish the foundation for new catalysts as the basis for sustainable industrial processes for the hydrodeoxygenation of sugars and their derivatives into bio-based monomers, functional chemicals and solvents. This catalytic transformation is made possible by new, highly selective catalysts and the use of green hydrogen. The central linchpin of the project is to couple modern digital methods for catalyst discovery, targeted catalyst synthesis and highly efficiently generated experimental data. A competitive "breakthrough" technology, for which new, high-performance catalysts are essentially the key, would have great market potential and, if technically implemented, a huge lever for the integration of bio-based functional chemicals and monomers into chemical value chains at national, European and global level.

To tackle the challenge, the CARBO-DIOL2.0 project relies on a transdisciplinary team with FHI, KIT, MPI CEC, CARLA, SwissCat+, hte and BASF as consortium lead which embarks on a translational data-driven solution approach based on large amounts of data (big data) from experiment and simulation. To arrive at large, high-dimensional data sets, high-throughput experiments are used, which allow experimental spaces to be explored at high speed and data to be made available for further analysis. The use of different sugar derivatives (see Fig. 1) allows a metabolome-analogous analysis of the reaction pathways, which allows essential conclusions to be drawn about the mechanism and significantly increases the dimensionality of the data sets obtained. Through the translational approach of comparative investigations on homogeneous, hybrid and heterogeneous catalyst systems, in addition to a further increase in the dimensionality of the obtained experimental data, a path is taken in which cross-disciplinary learning is possible based on data.

In the contribution the consortium, roles and interaction will be explained (see Fig 2) and recent results regarding the data-based workflow and standardization will be reported.

Figure 2. Workflow and division of labor among the partners within the framework of the CARBO-DIOL2.0 project.