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Descriptor‐Based Analysis Applied to HCN Synthesis from NH 3 and CH 4
Author(s) -
Grabow Lars C.,
Studt Felix,
AbildPedersen Frank,
Petzold Vivien,
Kleis Jesper,
Bligaard Thomas,
Nørskov Jens K.
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201100353
Subject(s) - catalysis , scaling , chemistry , selectivity , logarithm , transition state , mechanism (biology) , computational chemistry , combinatorial chemistry , physics , organic chemistry , mathematics , mathematical analysis , geometry , quantum mechanics
A trendy volcano : By the example of HCN synthesis from NH 3 and CH 4 , it is demonstrated how scaling relations for intermediates and transition states provide a basis for the prediction of trends in heterogeneous catalysis (see logarithmic turnover frequency, TOF). These trends include not only the activity but also selectivity and the dominant reaction mechanism. This general approach can be applied to a large number of catalytic systems.