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.
Data science
Machine learning
Artificial intelligence
Best practice
Rigorous protocols
Descriptor
Standard operation procedure
Author
Annette Trunschke
Max Planck Society
Guilia Bellini
Max Planck Society
Maxime Boniface
Max Planck Society
Spencer Carey
Max Planck Society
Jinhu Dong
Max Planck Society
Ezgi Erdem
Technische Universität Berlin
Max Planck Society
Lucas Foppa
Max Planck Society
Wiebke Frandsen
Max Planck Society
Michael Geske
Technische Universität Berlin
Luca Ghiringhelli
Max Planck Society
Frank Girgsdies
Max Planck Society
Rania Hanna
Max Planck Society
Maike Hashagen
Max Planck Society
M. Havecker
Max Planck Society
Gregory Huff
Max Planck Society
Axel Knop-Gericke
Max Planck Society
Gregor Koch
Max Planck Society
Peter Kraus
Max Planck Society
Jutta Kröhnert
Max Planck Society
Pierre Kube
Max Planck Society
Stephen Lohr
BASF SE, Process Research and Chemical Engineering, Heterogeneous Catalysis
Thomas Lunkenbein
Max Planck Society
Liudmyla Masliuk
Max Planck Society
Raoul Naumann d'Alnoncourt
Technische Universität Berlin
Oluwatoyin Omojola
Max Planck Society
Christoph Pratsch
Max Planck Society
Sven Richter
Max Planck Society
Christian Rohner
Max Planck Society
Frank Rosowski
BASF SE, Process Research and Chemical Engineering, Heterogeneous Catalysis
Frederik Rüther
Technische Universität Berlin
Matthias Scheffler
Max Planck Society
Robert Schlögl
Max Planck Society
Andrey Tarasov
Max Planck Society
Olaf Timpe
Max Planck Society
Philipp Trunschke
Technische Universität Berlin
Yuanqing Wang
Max Planck Society
Sabine Wrabetz
Max Planck Society
Topics in Catalysis
1022-5528 (ISSN) 1572-9028 (eISSN)
Vol. 63 19-20 1683-1699Subject Categories (SSIF 2011)
Physical Chemistry
Chemical Engineering
Materials Chemistry
Theoretical Chemistry
Computer Science
DOI
10.1007/s11244-020-01380-2