Prof. Matthias Beller gave a presentation on the way towards a circular economy through chemistry, data, and artificial intelligence. The presentation outlined grand challenges around sustainability and digitalization initiatives in Germany. It discussed using digitalization and artificial intelligence to improve catalysis research by creating integrated data views. The presentation concluded by discussing next steps like enabling software/tools and establishing a research data management school of catalysis.

1. Prof. Matthias Beller
Leibniz Institute
"On the Way to a
Circular Economy:
Chemistry, Data and
Artificial Intelligence

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On the Way to a Circular Economy:
Chemistry, Data and AI
Amsterdam: Entering the fith paradigm for chemistry, CHEMAI
16.11.2023, Matthias Beller

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Outline
1. Grand Challenges
2. The German Digitalization Initiative
3. Towards Digitalization of Catalysis
4. Case Studies and what to do next?

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The Great Acceleration and GHG Emissions
bp, Statistical Review of World Energy, 2020.
EPA, Climate Change Indicators: Atmospheric Concentrations of Greenhouse Gases, 2016.
Tans et al., Manua Loa CO2 annual mean data, 2019.
Dlugokencky, Globally averaged marine surface CH4 and N2O annual mean data, 2019.

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Living in a rapidly changing World
 Polymer production: 1950 2 Mio tons/a; in 2015 406 Mio tons/a; in 2050 109 tons of CO2 emmissions due to
plastics production.
 The run on CO2-based carbon has begun“ Der Run auf CO2-basierten Kohlenwasserstoff hat begonnen (vogel.de)
20.04.2023.
 Examples: CO2 to ethanol to butadiene, generation of a waste-based C4-stream, polyester waste to
plastizisers, bio-based esters, PVC to useful products, …

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 Catalysts are used in over 90% of all chemical and refining processes.
 With catalysts chemical reactions are accelerated and become more efficient in the consumption
of energy and resources.
 Catalysis represents the most powerful methodological tool to reduce energy intensity of many
industrial processes and reducing their environmental burden.
 A green and sustainable future economy is dramatically
dependent on breakthrough discoveries and developments
in catalysis and their technical realization.
 No carbon-neutral mobility and
chemicals production without
catalysis.
Catalysis: The Socio-Economic Perspective
CATALYSIS
Chemistry
Chemical
Engineering
Mathe-
matics
Biotech-
nology
Data
science
Information
technology
Material
science

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 Catalysis is a phenomenon of high complexity – a catalyst alone without considering reaction
engineering and process conditions is insufficient.
 Active sites are the central element of all catalyst systems. Active sites are non-equilibrium
structures and change in nature with high dynamics.
 The central vision of digital catalysis science is a unified view on catalysis in all dimensions.
 Need of centralized initiative to set up, validate and operate the digital information.
Catalysis: Scientific & Technological Perspective
active
nanoparticle
porous
support
catalyst
pellets
reactants
products

10. 10
NFDI4Cat addressing the Complexity of the Catalysis

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National Research Data Infrastructure
Building a National Research Data Infrastructure:
Linking and enhancing existing infrastructure components by
services
Numbers
• Up to 30 consortia in NFDI representing sciences
• Community-driven process
• Funding of €70m per year in the final stage with 30
consortia.
• ~ €2.3m per year for each consortium for 5 years (+5 years)

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A National Research Data Infrastructure for Germany
26 Consortia + Base4NFDI
Natural sciences
Life Sciences
Engineering
Humanities and social
sciences
5 years
(+5 years)
€90m per year
Funded by federal and state
governments
5 Sections
261 Members
Established in October 2020 | Status October 2023

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NFDI4Cat
https://www.youtube.com/watch?v=-kmJT2COm60

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The NFDI4Cat Consortium
16 dedicated partners
Key Figures

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NFDI4Cat - Our special feature
Developing concepts of cooperation between academia and industry in digital catalysis
• Use of Open Science and
digitization in catalysis and
chemical engineering.
• Development of uniform
data standards and
deployment of platform
services
• NFDI4Cat as an enabler for
sustainable production of
chemicals and energy
carriers

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The Current Value Chain of Catalysis
Findable
Accessible
Interoperable
Reusable

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The Value Chain of Digital Catalysis
Findable
Accessible
Interoperable
Reusable
Review and concept: ChemCatChem 2022: https://doi.org/10.1002/cctc.202001974

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Data Management - Gas Phase Reactions
 In-house solution developed since 2001
 Motivated by High-Throughput-Experimentation
 Limited to heterogeneous catalysis and gas phase
 Performance data from 16 setups (377 reactors)
 Synthesis data from robots
 Not fully integrated: Manual syntheses, characterisation data
 Open source tools mainly: Python, HDF5, json
 Excel as „user interface“
 User benefit:
 Interface easy to learn and use
 Thorough and detailed documentation of experiments
 Standardised and validated data evaluation methods
 Data reusable by related tools (for visualisation, design-of-experiments,
optimisation, machine learning, kinetic modelling)
 Current goal: Develop next generation (interfaces to world, extend to other
catalysis disciplines)
A. Fedorov, A. Perechodjuk, D. Linke, ChemRxiv, 2023, 1-25.

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Good and bad Data

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Homogeneous or Heterogeneous Catalysis
• In homogeneous catalysis so many phosphine ligands are available (20-30.000)!
• And there is many other ligands, e.g. carbenes, nitrogen ligands, and so on.
• In heterogeneous catalysis there are only four allotropes of carbon (diamond, graphite,
fullerene, amorphous carbon).
• However, pyrolysis of organic compounds Mw<500 can lead to >106 forms of amorphous
carbons).
• And there is silica, alumina, and so on.

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Towards “green” Nylon: A Complex Reaction Network

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Adipates from 1,3-Butadiene
J. Yang, J. Liu, H. Neumann, R. Jackstell, R. Franke, M. Beller, Science, 2019, 366, 1514-1517.

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Phosphorous ligand library (KRAKEN)
 Multidimensional experimental and theoretical data of phosphorous ligands are reduced to two dimensions,
which enable an easier property estimation of different ligands.
 Specific selection of ligands from different clusters allows an efficient screening of ligands with very diverse properties.
 Machine learning  to discover the most efficient ligands for catalysis.
T. Gensch et al. J. Am. Chem. Soc. 2022, 144, 1205–1217; https://doi.org/10.1021/jacs.1c09718

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Selective C(sp3)–H Activation
 Selective activation of non-activated C-H bonds is probably the “holy grail” of synthetic methodology development.
 Catalytic deuteration serves as a model. Products are of interest in various areas too.
Current literature example: Watanabe et al., Angew. Chem. Int. Ed. 2022, e202202779.
 Development of a Ru-based catalyst system
 Screening of over 100 ligands
 Good to very good selectivities are achieved
Cooperation with
Prof. Anat Milo,
Ben-Gurion University

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Interjection – We need to make C-C Bonds (more effciently)
“If you don't know where you want to go,
then it doesn't matter which path you take.”
Lewis Carroll, Alice in Wonderland
 The generation of C-C bonds is a fundamental
process for chemistry, biology, and industries.
 Sustainable C-C bond formation will be aside
of green energy technologies, the main driver
towards a „carbon neutral economy“.
 In the past, we (academic scientists) thought
about all kinds of all selectivities, atom
efficiency, etc., but less about energy
efficiency, carbon footprint, and feedstock
(price).
 Carbon feedstocks of the future: CO2,
renewables, waste is the „new hot stuff“ (e.g.
Skrydstrup et al., Nature 2023, 617, 730–737).

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The weak Point of Photosynthesis
 Only visible light is used (400 – 700nm): 50% loss
 Reflection, absorption and transmission by leaves: 20% loss
 Limited light reaction efficiency (8-10 photons per CO2): 72-77% loss
 Respiration required for translocation and biosynthesis: 40% loss
Total efficiency is not more
than 8% (reality: 0.5-1%)

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A Practical Concept for Carbonylations using CO2
Catalytic stability test for CO2
conversion and CO selectivity.
R. Sang, Y. Hu, R. Razzaq, G. Mollaert, H. Atia, U.
Bentrup, M. Sharif, H. Neumann, H. Junge, R. Jackstell, B.
U. W. Maes, M. Beller, Nature Comm. 2022, 13, 4432.

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Mission
 Safeguarding the
digital future of
catalysis
 Transforming the fields
of catalysis and
catalysis-related
sciences into Digital
Catalysis
Vision
 Community-driven and
user-centered initiatives
 Better data quality
 Integrated data view
 New level of predictivity
What to do next?
Services
 Enabling software &
tools
 Workshop, training,
teaching
 A Research Data
Management School of
Catalysis

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"There is only one thing that is more
expensive than science & education,
no science & education.“
in reference to John F. Kennedy
www.nfdi4cat.org/ zenodo.org/communities/nfdi4cat/
@NFDI4Cat
@company/nfdi4cat