Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al<sub>2</sub>O<sub>3</sub> Reference Catalyst for CO<sub>2</sub> Methanation
Sebastian Weber, R. Zimmermann, Jens Bremer, Ken L. Abel, David Poppitz, Nils Prinz, Jan Ilsemann, Sven Wendholt, Qingxin Yang, Reihaneh Pashminehazar, Federico Monaco, Peter Cloetens, Xiaohui Huang, Christian Kübel, Evgenii V. Kondratenko, Matthias Bauer, Marcus Bäumer, Mirijam Zobel, Roger Gläser, Kai Sundmacher, Thomas L. Sheppard
Abstract
Abstract There is considerable motivation in the catalysis community and chemical industry to envision a future where rational catalyst design and targeted chemical process optimization become standard. Achieving this goal for heterogeneous catalysis requires a cultural shift centered around effective research data management. The core elements of modern catalysis research are synthesis, characterization, and testing, while all can be elevated by effective collection, correlation, interoperation, and exploitation of data between disciplines and stakeholders. Here, first steps are made towards a holistic picture of an industrial Ni/Al 2 O 3 reference catalyst for CO 2 methanation. A range of conventional and advanced characterization tools are applied to probe metal particle size and pore characteristics of the support, selected as crucial parameters for catalyst performance. Challenges are shown with respect to current reporting of characterization data and metadata, which ultimately influences the development and reliability of digital twins in catalysis research. Furthermore, the cooperation and combined expertise of diverse research groups from different fields is recognized as essential to deliver meaningful progress towards the digital future of catalysis research.