Towards Experimental Handbooks in Catalysis

dc.contributor.authorTrunschke, Annette 
dc.contributor.authorBellini, Giulia 
dc.contributor.authorBoniface, Maxime 
dc.contributor.authorCarey, Spencer J. 
dc.contributor.authorDong, Jinhu 
dc.contributor.authorErdem, Ezgi 
dc.contributor.authorFoppa, Lucas 
dc.contributor.authorFrandsen, Wiebke 
dc.contributor.authorGeske, Michael 
dc.contributor.authorGhiringhelli, Luca M. 
dc.contributor.authorGirgsdies, Frank 
dc.contributor.authorHanna, Rania 
dc.contributor.authorHashagen, Maike 
dc.contributor.authorHävecker, Michael 
dc.contributor.authorHuff, Gregory 
dc.contributor.authorKnop‑Gericke, Axel 
dc.contributor.authorKoch, Gregor 
dc.contributor.authorKraus, Peter 
dc.contributor.authorKröhnert, Jutta 
dc.contributor.authorKube, Pierre 
dc.contributor.authorLohr, Stephen 
dc.contributor.authorLunkenbein, Thomas 
dc.contributor.authorMasliuk, Liudmyla 
dc.contributor.authorNaumann d’Alnoncourt, Raoul
dc.contributor.authorOmojola, Toyin 
dc.contributor.authorPratsch, Christoph 
dc.contributor.authorRichter, Sven 
dc.contributor.authorRohner, Christian 
dc.contributor.authorRosowski, Frank 
dc.contributor.authorRüther, Frederik 
dc.contributor.authorScheffler, Matthias 
dc.contributor.authorSchlögl, Robert 
dc.contributor.authorTarasov, Andrey 
dc.contributor.authorTeschner, Detre 
dc.contributor.authorTimpe, Olaf 
dc.contributor.authorTrunschke, Philipp 
dc.contributor.authorWang, Yuanqing 
dc.contributor.authorWrabetz, Sabine 
dc.date.accessioned2020-11-06T08:32:02Z
dc.date.available2020-11-06T08:32:02Z
dc.date.issued2020-10-06
dc.description.abstractThe “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.en
dc.description.sponsorshipDFG, 390540038, EXC 2008: Unifying Systems in Catalysis "UniSysCat"en
dc.identifier.eissn1572-9028
dc.identifier.issn1022-5528
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/11846
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-10736
dc.language.isoenen
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.subject.otherstandard operation procedureen
dc.subject.otherbest practiceen
dc.subject.otherrigorous protocolsen
dc.subject.otherdescriptoren
dc.subject.otherdata scienceen
dc.subject.othermachine learningen
dc.subject.otherartificial intelligenceen
dc.titleTowards Experimental Handbooks in Catalysisen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1007/s11244-020-01380-2en
dcterms.bibliographicCitation.journaltitleTopics in Catalysisen
dcterms.bibliographicCitation.originalpublishernameSpringeren
dcterms.bibliographicCitation.originalpublisherplaceBerlin [u.a.]en
tub.accessrights.dnbfreeen
tub.affiliationVerbundforschung::Exzellenzcluster (EXC)::BasCat Joint Labde
tub.affiliationVerbundforschung::Exzellenzcluster (EXC)::BasCat Joint Labde
tub.affiliation.facultyVerbundforschungde
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.groupBasCat Joint Labde
tub.affiliation.groupFG Modellierung, Simulation und Optimierung in Natur- und Ingenieurwissenschaftende
tub.affiliation.instituteExzellenzcluster (EXC)de
tub.affiliation.instituteInst. Mathematikde
tub.publisher.universityorinstitutionTechnische Universität Berlinen

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