DFT Study of NO Reduction Process on Ag/γ-Al2O3 Catalyst: Some Aspects of Mechanism and Catalyst Structure

Vitaly E. Matulis, Ekaterina G. Ragoyja, Oleg A. Ivashkevich, Dmitry Lyakhov, Dominik L. Michels

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Catalysts based on Ag/γ-Al2O3 are perspective systems for practical implementation of catalytic NO reduction. Nevertheless, the mechanism and regularities of this process have still not been fully investigated. Herein, we present the results of quantum-chemical research of the Ag/γ-Al2O3 catalyst surface and some aspects of the NO reduction mechanism on it. Proposed calculation methods using DFT and cluster models of the catalyst surface are compared and verified. The possibility of existence of small adsorbed neutral and cationic silver clusters on the surface of the catalyst is shown. It is demonstrated that NO adsorption on these clusters is energetically favorable, in the form of both monomers and dimers. The scheme of NO selective catalytic reduction (SCR) that explains increasing of N2O side-product amount on catalysts with silver fraction more than 2 wt % is proposed. The feasibility of this scheme is justified with calculated data. Some recommendations that allow decreasing amounts of N2O are developed.
Original languageEnglish (US)
JournalThe Journal of Physical Chemistry C
StatePublished - Dec 23 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-12-30
Acknowledgements: All Gaussian16 computations were performed on KAUST’s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes.


Dive into the research topics of 'DFT Study of NO Reduction Process on Ag/γ-Al2O3 Catalyst: Some Aspects of Mechanism and Catalyst Structure'. Together they form a unique fingerprint.

Cite this