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Density Functional Theory Calculation on the Dissociation Mechanism of Nitric Oxide Catalyzed by Cu 4 Cluster in ZSM‐5 (Cu 4 ‐ZSM‐5) and Bimetal Cu 3 Fe in ZSM‐5 (Cu 3 Fe‐ZSM‐5)
Author(s) -
Yeh ChenHao,
Ho JiaJen
Publication year - 2016
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201500318
Subject(s) - chemistry , bimetal , zsm 5 , catalysis , dissociation (chemistry) , density functional theory , cluster (spacecraft) , nitric oxide , oxide , mechanism (biology) , inorganic chemistry , computational chemistry , organic chemistry , zeolite , computer science , programming language , philosophy , epistemology
Zeolite‐based catalysts have been investigated as a well‐known catalyst in a selectively catalytic reduction (SCR), in the conversion of NO to N 2 molecule. Here we have performed periodic DFT calculations to simulate pure metal, Cu 4 , and bimetal Cu 3 Fe clusters, on the ZSM‐5 by introducing a single Al atom in the unit cell of ZSM‐5 (Si/Al ratio=95). The calculated results show that the most stable structures of both Cu 4 and Cu 3 Fe clusters in ZSM‐5 are both T d configuration. In addition, the NO bond length would be elongated from 1.15 Å to 1.25∼1.30 Å in the adsorption of NO on metal‐cluster stabilized zeolites (both Cu 4 ‐ZSM‐5 and Cu 3 Fe‐ZSM‐5), being longer than the counterparts on single‐metal anchored zeolites. Furthermore, the calculated NO bond cleavage barrier on Cu 3 Fe‐ZSM‐5 was lower than its counterparts on Cu 4 ‐ZSM‐5. To understand the electronic properties, we performed the calculation of Bader charge analysis and local densities of states, and the result was explicable.