Towards Experimental Handbooks in Catalysis
Journal article, 2020
The “Seven Pillars” of oxidation catalysis proposed by Robert K. Grasselli represent an early example of phenomenological descriptors in the field of heterogeneous catalysis. Major advances in the theoretical description of catalytic reactions have been achieved in recent years and new catalysts are predicted today by using computational methods. To tackle the immense complexity of high-performance systems in reactions where selectivity is a major issue, analysis of scientific data by artificial intelligence and data science provides new opportunities for achieving improved understanding. Modern data analytics require data of highest quality and sufficient diversity. Existing data, however, frequently do not comply with these constraints. Therefore, new concepts of data generation and management are needed. Herein we present a basic approach in defining best practice procedures of measuring consistent data sets in heterogeneous catalysis using “handbooks”. Selective oxidation of short-chain alkanes over mixed metal oxide catalysts was selected as an example.
Descriptor
Rigorous protocols
Machine learning
Standard operation procedure
Best practice
Data science
Artificial intelligence
Author
Annette Trunschke
Fritz Haber Institute of the Max Planck Society
Guilia Bellini
Fritz Haber Institute of the Max Planck Society
Maxime Boniface
Fritz Haber Institute of the Max Planck Society
Spencer Carey
Fritz Haber Institute of the Max Planck Society
Jinhu Dong
Fritz Haber Institute of the Max Planck Society
Ezgi Erdem
Technische Universität Berlin
Fritz Haber Institute of the Max Planck Society
Lucas Foppa
The NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
Wiebke Frandsen
Fritz Haber Institute of the Max Planck Society
Michael Geske
Technische Universität Berlin
Luca Ghiringhelli
The NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
Frank Girgsdies
Fritz Haber Institute of the Max Planck Society
Rania Hanna
Fritz Haber Institute of the Max Planck Society
Maike Hashagen
Fritz Haber Institute of the Max Planck Society
M. Havecker
Fritz Haber Institute of the Max Planck Society
Gregory Huff
Fritz Haber Institute of the Max Planck Society
Axel Knop-Gericke
Fritz Haber Institute of the Max Planck Society
Max Planck Society
Gregor Koch
Fritz Haber Institute of the Max Planck Society
Peter Kraus
Fritz Haber Institute of the Max Planck Society
Jutta Kröhnert
Fritz Haber Institute of the Max Planck Society
Pierre Kube
Fritz Haber Institute of the Max Planck Society
Stephen Lohr
BASF SE, Process Research and Chemical Engineering, Heterogeneous Catalysis
Thomas Lunkenbein
Fritz Haber Institute of the Max Planck Society
Liudmyla Masliuk
Fritz Haber Institute of the Max Planck Society
Raoul Naumann d'Alnoncourt
Technische Universität Berlin
Oluwatoyin Omojola
Fritz Haber Institute of the Max Planck Society
Christoph Pratsch
Fritz Haber Institute of the Max Planck Society
Sven Richter
Fritz Haber Institute of the Max Planck Society
Christian Rohner
Fritz Haber Institute of the Max Planck Society
Frank Rosowski
BASF SE, Process Research and Chemical Engineering, Heterogeneous Catalysis
Frederik Rüther
Technische Universität Berlin
Matthias Scheffler
The NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
Robert Schlögl
Fritz Haber Institute of the Max Planck Society
Andrey Tarasov
Fritz Haber Institute of the Max Planck Society
Olaf Timpe
Fritz Haber Institute of the Max Planck Society
Philipp Trunschke
Technische Universität Berlin
Yuanqing Wang
Fritz Haber Institute of the Max Planck Society
Sabine Wrabetz
Fritz Haber Institute of the Max Planck Society
Topics in Catalysis
1022-5528 (ISSN) 1572-9028 (eISSN)
Vol. 63 19-20 1683-1699Subject Categories
Physical Chemistry
Chemical Engineering
Materials Chemistry
Theoretical Chemistry
Computer Science
DOI
10.1007/s11244-020-01380-2