NFDI4Cat – NFDI for Catalysis-Related Sciences

• Subject Area: Chemistry ; Biology ; Computer Science, Systems and Electrical Engineering ; Materials Science and Engineering ; Mathematics ; Thermal Engineering/Process Engineering
• Term: since 2020
• Website: Homepage
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 441926934

The overall strategy for the transformation of catalysis research across all relevant disciplines in catalysis and chemical engineering is structured as a stepwise approach as outlined in the Whitepaper: “The Digitalization of Catalysis-Related Sciences” published by GeCatS – German Catalysis Society in March 2019. It follows the path of transforming catalysis related sciences into a branch of digital sciences. In order to turn this strategy into a tangible plan and align it with the targets of the NFDI a structure of task areas and measures will be pursued in working groups covering technical, organizational and educational aspects. The approach of NFDI4Cat targets at an early stage validation of the core functionalities developed by the construction of a pilot allowing assembly and integrated view of data libraries of both experimental and calculated data from theoretical assessment. The purpose of this pilot is the early phase demonstration of successful development of data and metadata standards as well as a functionality test of the infrastructure, so that the data and metadata standards can be validated, as well as the performance of the infrastructure employed. A roadmap towards institutionalization of these elements is also required for assuring continuous existence beyond the communicated framework of funding of the NFDI. The whole process should be user-driven and follow the principles of stakeholder participation. Catalysis and chemical engineering have a massive socio-economic impact related to climate change and the environment as well as to the development of sustainable industrial production. The academic and industrial perspective in intense dialogue have a proven track record both in producing excellence in science and technical realization - this dialogue is aspired to and will be fostered. In conjunction with this initiative it is also vital to work on models for an implementation plan in the national academic education system, so that future generations of scientists working in the field of catalysis do have a smooth start regarding the skill sets acquired during their education and will be able to further develop the field of digital catalysis science. It is anticipated that ultimately the information architecture will become an indispensable tool of a digitalized community in catalysis on a national and international basis and therefore has to be built on a sustainable basis. The core topics that will be addressed by the consortium are covered by the following workstreams, which all follow the value chain “from molecules to chemical processes”. Workstream (A) Data and Meta-Data Standards Workstream (B) Data Science and Information Infrastructure Design Workstream (C) Community and User related Aspects 1 GeCats

• DFG Programme: NFDI technical and methodological consortia
• International Connection: Switzerland
• Applicant Institution: DECHEMA Gesellschaft für Chemische Technik und Biotechnologie e.V.
• Co-Applicant Institution: Fraunhofer-Institut für Offene Kommunikationssysteme (FOKUS); Friedrich-Alexander-Universität Erlangen-Nürnberg; Karlsruher Institut für Technologie; Leibniz-Institut für Katalyse e. V. an der Universität Rostock; Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. (MPG); Max-Planck-Institut für Chemische Energiekonversion (CEC); Max-Planck-Institut für Dynamik komplexer technischer Systeme; Rheinisch-Westfälische Technische Hochschule Aachen; Technische Universität Berlin; Technische Universität Braunschweig; Technische Universität Dortmund; Technische Universität München (TUM); Universität Greifswald; Universität Leipzig; Universität Rostock; Universität Stuttgart
• Participating Institution: ETH Zürich; Technische Universität Darmstadt
• Spokesperson: Dr. Andreas Förster, since 7/2021
• Participating Persons: Professor Dr. Christophe Copéret, since 10/2021; Professor Dr.-Ing. Bastian Etzold; Professor Dr. Klaus-Robert Müller; Professor Dr. Marcus Rose
• Co-Spokespersons: Professor Dr. Matthias Beller; Professor Dr. Peter Benner; Professor Dr. Uwe T. Bornscheuer; Professor Dr. Olaf Deutschmann; Dr. Michael Geske, since 1/2022; Professor Dr. Roger Gläser; Dr. Marco Haumann; Professor Dr.-Ing. Norbert Kockmann; Professor Dr. Udo Kragl; Dr.-Ing. Ralph Krähnert, until 12/2021; Professor Dr. Walter Leitner; Professor Dr. Johannes A. Lercher; Professorin Dr. Regina Palkovits; Professor Dr.-Ing. Michael M. Resch, Ph.D.; Professorin Dr. Sonja Schimmler; Professorin Dr. Mehtap Özaslan