NFDI4Cat

The NFDI for Catalysis-Related Sciences (NFDI4Cat) consortium aims to redefine catalysis research in the digital age. Catalysis is an interdisciplinary field in science and technology that has strategic importance for the economy and for society as a whole. Catalysis has important roles to play, for example, in the reduction or complete avoidance of CO2 emissions, the valorization of plastic waste and CO2 in chemical production, and sustainable hydrogen generation.

The core challenge that NFDI4Cat seeks to address is to fundamentally improve understanding in catalysis sciences through the creation of workflows that build a bridge between theory/simulation and experimental studies in design. Meeting this challenge will also require facilitating a unified view of all catalysis disciplines to reveal universal guiding principles common to homogenous, bio, heterogeneous, and electro-catalysis. This unification can only be successful if the full potential of emerging data science technologies is made accessible to each catalysis researcher. Vital elements of this strategy are the unification of data formats and the understanding of the requirements for the creation of high-performance information architectures that allow storage, exchange, and analysis of data utilizing the latest state-of-the-art tools of artificial intelligence. The consortium has embarked on the endeavor of realizing “digital catalysis” along a value chain of data oriented from “molecules to chemical processes.”

The consortium NFDI4Cat consists of experts from the various fields of catalysis and is complemented by expertise in the fields of data science, high-performance computing, and machine learning. Within the project, HLRS is serving as the expert for digitization, contributing to the task areas "Ontology development and metadata standards" (TA1), "Data Standards, Data Collection and Interfaces" (TA2), and "Linked Extensible Infrastructure and Access Management" (TA4).