Descriptor-Based Analysis Applied to HCN Synthesis from NH_3 and CH_4

摘要

The design of solid metal catalysts by theoretical methods has been a long-standing goal in heterogeneous catalysis. Recent developments in methodology and computer technology, as well as the establishment of a descriptor-based approach for the analysis of reaction mechanisms and trends across the periodic table, allow fast screening for new catalytic materials and have led to the first examples of computational discoveries of new materials. The underlying principles of the descriptor-based approach are the existence of relations between the surface electronic structure, adsorption energies, and activation barriers that result in volcano-shaped activity plots as a function of simple descriptors, such as atomic binding energies or the d-band center.