Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

A trendy volcano: By the example of HCN synthesis from NH3 and CH4, 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 ac...

Full description

Saved in:
Bibliographic Details
Published in:Angewandte Chemie International Edition 2011-05, Vol.50 (20), p.4601-4605
Main Authors: Grabow, Lars C., Studt, Felix, Abild-Pedersen, Frank, Petzold, Vivien, Kleis, Jesper, Bligaard, Thomas, Nørskov, Jens K.
Format: Article
Language:English
Subjects:
Ammonia - chemistry
Copper - chemistry
HCN synthesis
heterogeneous catalysis
Hydrogen Cyanide - chemical synthesis
Hydrogen Cyanide - chemistry
Methane - chemistry
Platinum - chemistry
Quantum Theory
reaction mechanisms
Rhenium - chemistry
scaling relations
Silver - chemistry
Surface Properties
transition metals
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A trendy volcano: By the example of HCN synthesis from NH3 and CH4, 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.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201100353