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 1683-1699

Subject Categories

Physical Chemistry

Chemical Engineering

Materials Chemistry

Theoretical Chemistry

Computer Science

DOI

10.1007/s11244-020-01380-2

More information

Latest update

2/8/2022 1