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 activity but also selectivity and the dominant reaction mechanism. This general approach can be applied to a large number of catalytic systems.