NDLI: The Initial Stages of NH3 and NO Adsorption On (Mo2O5)2+/HZSM-5 with Two Adjacent Unsaturated fiveFold Mo Sites in SCR Reaction: A Cluster DFT Study

Content Provider	Springer Nature Link
Author	Yan, Zhifeng Shi, Sheng Li, Zhe Zuo, Zhijun Li, Sha Chen, Xiaogang
Copyright Year	2017
Abstract	The density functional theory (DFT) has been employed to investigate the initial stages of NH3 and NO adsorption on both Lewis and Brønsted acid sites of (Mo2O5)2+/HZSM-5 by using cluster models. The calculated results reveal that NH3 can strongly adsorb on both Lewis and Brønsted acid sites in the form of coordinated NH3 and NH4 + and the corresponding adsorption energies are − 48.16 and − 37.28 kcal/mol, respectively. Compared with NH3, NO represents much poorer adsorption ability on both Lewis and Brønsted acid sites. Upon NH3 adsorption on Lewis acid site, its connected Mo site converts to sixfold coordination and octahedral structure while the other Mo site still remains fivefold coordination and tetrahedral structure and electronic structure. However, NH3 adsorption on Brønsted acid site leads to the decrease of stability and the increase of reactivity of the two fivefold coordinated Mo sites. Along the proposed reaction mechanisms, the results of NO adsorption on (Mo2O5)2+/HZSM-5 with adsorbed NH3 indicate that NO can be adsorbed on the second unsaturated fivefold Mo site for both Lewis and Brønsted acid sites and be activated, which weaken the interaction between adsorbed NH3 species and (Mo2O5)2+/HZSM-5.
Starting Page	1006
Ending Page	1018
Page Count	13
File Format	PDF
ISSN	1011372X
Journal	Catalysis Letters
Volume Number	147
Issue Number	4
e-ISSN	1572879X
Language	English
Publisher	Springer US
Publisher Date	2017-03-04
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	DFT (Mo2O5)2+/HZSM-5 Lewis acid site Brønsted acid site NH3 adsorption NO adsorption Catalysis Industrial Chemistry/Chemical Engineering Organometallic Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

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