A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method

Küçük Resim Yok

Tarih

2015

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Springer

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

In this theoretical work sequential adsorption of H-2 and O-2 on a Ag (7) (+) cluster surface is first studied and Ag (7) (+) H2O2 cluster co-complex thereby obtained is used for the NO reduction process. This cationic charged silver nano cluster simulates small Ag crystals experimentally detected on gamma-Al2O3 support. For NO reduction, three different mechanisms and intermediate steps of these mechanisms reported in experimental literature are examined. Energy profiles, activation barriers and transition states of the reaction steps involved are studied. Some intermediate steps turned out to have high activation barriers. Hence a combined mechanism selected from the favorable steps found in these three mechanisms is proposed. By using this combined mechanism, reduction of NO to N-2 is achieved.

Açıklama

Anahtar Kelimeler

DFT, HC-SCR, Ag catalyst, Nano cluster, Support effect, NO

Kaynak

Catalysis Letters

WoS Q Değeri

Q2

Scopus Q Değeri

Q2

Cilt

145

Sayı

3

Künye