Abstract: Fundamental research using advanced experimental and theoretical methods is an integral part of progress in the field of heterogeneous catalysis. The features of individual single crystals under ultrahigh vacuum conditions and those found in most theoretical studies are far from the properties of real catalytic systems, but they allow us to obtain reliable information about the reaction mechanism and the nature of active centers and transition states, thanks to full control of the structure and composition of the catalyst and the partial pressures of the reagents. To the same extent, single-atom catalysis makes it possible to determine the key properties of the active component responsible for its catalytic behavior, as well as to find out the effect of metal-support interaction. This chapter highlights the active centers of catalytic synthesis of ammonia on a sequence of single-atom catalysts, metal alloys and clusters using density functional theory calculations, semi-empirical calculations, microkinetic modeling and literature experimental data. In addition, the relationship between the activity and coordination of atoms of catalytic centers is discussed.

Cite: Cholach A.R.
Metal, Alloy and Single-Atom Catalysts for Ammonia Synthesis
In compilation Advances in Materials Science Research: Volume 52. – Nova Science Publishers., 2022. – C.71-106. – ISBN 9781685078560. Scopus

Dates:

Submitted:	Feb 8, 2022
Accepted:	Mar 2, 2022
Published online:	May 6, 2022

Identifiers:

Scopus:

2-s2.0-85138869271

Citing: Пока нет цитирований