Information Technology

Planned German National Data Infrastructure

A major goal of NFDI4Cat is to build and establish local and cross-cutting data infrastructures, as shown in the figure below. This includes a distributed repository infrastructure and other local and cross-cutting services needed by the NFDI4Cat community to create a national environment for catalysis-related research data. To ensure future viability, the infrastructure will be built on existing standards and principles and synchronized with other consortia and other communities. Open-source solutions that rely on modern technologies, especially knowledge graphs, are preferred.

Overarching data infrastructure

A distributed repository infrastructure is to be built that serves as an overarching data infrastructure. A layered architecture is planned that includes a distributed storage layer, a repository layer, and a presentation layer. The distributed storage layer will enable local storage at different locations. The repository layer will provide a new central repository as well as existing and new repositories at sites with special requirements. The presentation layer will provide a general access point to the metadata and data openly available in the various repositories. It will also provide other overarching services that have been identified as useful to the NFDI4Cat community.

Local Data Infrastructures

In addition to the overarching data infrastructure, local data infrastructures that support the entire lifecycle of research data – collecting/creating, processing, analyzing, archiving, accessing, and reusing – will be supported. To this end, several labs working in different catalysis disciplines will establish pilots. Other groups will benefit from these pilots, both through the experience gained by reusing some of the local services established.

Process Engineering

Catalysts are used in more than 80% of industrial processes for carrying out chemical reactions. A catalyst increases the reaction rate and improves the yield of a chemical reaction without being consumed itself. Due to the different processes and associated catalyst forms, there is a wide range of chemical reactors and apparatus in which the catalytic processes can be carried out safely and economically.

Experimental setup with capillary spiral reactor for gas-liquid biocatalysis with pumps, bubble generation, FEP capillary tube and measurement data acquisition
©Apparatedesign, TU Dortmund

In addition to efficient contact and mixing of the reactants with the catalyst, heat transfer and flow control with narrow dwell time distribution of the reagents play a major role in reactor selection. The reactants must be prepared according to the reaction conditions and the resulting reaction mixture must be processed. Often, the optimal separation and recirculation of reaction partners or catalyst material determine the economic efficiency of a process.

Process development for a particular product begins in the laboratory with many trials accompanied by analytical development and simulations. A successfully optimized process is then scaled up to pilot scale and often through several steps to production. Already in the laboratory, but even more so at pilot scale, suitable sensors and analytics as well as the process control system for optimal process control play an increasingly important role. A variety of separation processes are available for separating the reaction mixture, depending on the phases of the components involved, concentrations in the mixture and the energy required. Also here, recirculation, optimal energy and material flow integration are important for economical process control.

Biocatalysis

In biocatalysis, enzymes are used for a wide range of chemically relevant reactions, as these natural catalysts are able to catalyze a very wide range of syntheses under mild reaction conditions. Particularly advantageous is the chemo-, regio- and stereoselectivity of enzymes, which allows the desired products to be produced with high (optical) purity. This means that, compared to chemical processes, toxic reagents such as heavy metals, protective group chemistry and, in most cases, organic solvents can be eliminated, making biocatalytic processes more environmentally friendly.

Illustration zur Darstellung der Komplexität der Biokatalyse
© U.Bornscheuer

While historically natural enzymes were isolated from microorganisms, plants and animal extracts, modern biological methods allow the desired enzyme to be produced recombinantly on an industrial scale, e.g. in the bacterium E. coli or the yeast S. cerevisiae. Protein engineering also allows enzymes to be specifically adapted to the requirements of an industrial process through rational protein design (based on the spatial structure of the enzyme) or directed evolution (Nobel Prize in Chemistry in 2018). Biocatalysis is technically used for the production of fragrances and flavors, in the food industry, in organic synthesis, oleochemistry, and especially for the production of active pharmaceutical ingredients and their precursors on a large scale. Enzymes (proteases, amylases, cellulases, lipases) are also used in detergents as biocatalysts to remove soiling under mild conditions and also make a significant contribution to environmental protection here.

Heterogeneous Catalysis

Chemical processes today usually run with catalytic support: Catalysts accelerate reactions or even make them possible in the first place, and do so without changing themselves. In heterogeneous catalysis, the catalyst and the reaction partners are in different “phases,” as chemists say, i.e. states of aggregation.

Reaktor- und Messstand
©Thomas Häntzschel
www.fotoagenturnordlicht.de

The catalytic converter, for example in a catalytic converter, is often solid. Starting materials, gases or liquids, flow past it and are stimulated to react by the contact. Advantages over homogeneous catalysis are that reactants and products can be easily separated and the catalyst can be easily recycled.

The term catalysis was coined by Jöns Jakob Berzelius in the 19th century when he discovered common features of quite different chemical reactions: for example, the dehydrogenation of alcohols to aldehydes on glowing metals or the decomposition of ethanol to ethylene and water on alumina. In addition to starting materials and products, there is always another substance involved that apparently does not consume itself.
A classic example is ammonia synthesis, which secured the world’s food supply a good hundred years ago after the natural source of nitrogen fertilizer, nitric acid, ran out. The Haber-Bosch process “harvests” nitrogen from the air for fertilizer production, and does so by “cracking” the dinitrogen molecule (N2), a form that most plants cannot process, using hydrogen and an iron catalyst.

Today’s tasks of heterogeneous catalysis include, for example, moving carbon dioxide from the air to meaningful chemical reactions and thus, in a sense, turning a climate killer into a raw material. Such work can gradually replace the current fossil-based economy – coal, oil and gas – and place chemistry on a new, green, basis: namely renewable energies and renewable raw materials.