Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 41, Pages 28854-28863Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp05557e
Keywords
-
Funding
- National Natural Science Foundation of China [21506150]
- Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry
Ask authors/readers for more resources
Mn-MOF-74 has great potential to catalyze selective catalytic reduction (SCR) reaction with NH3 being the reductant (NH3-SCR). However, the reaction mechanism, in particular the adsorptive properties of key reactive species in Mn-MOF-74, remains ambiguous. Besides, the effects of impurities such as H2O and SO2 on the process need further investigation. In this paper, based on density functional theory (DFT) calculations, we studied the adsorption characteristics of six NH3-SCR related small gases, namely NH3, NO2, NO, O-2, H2O and SO2. DFT results show that the Mn-MOF-74 structure can bind these molecules relatively strongly in the following order: NH3 > NO2 > NO > O-2, allowing for subsequent NH3-SCR reaction. In addition, a possible pathway of NO conversion to NO2 was calculated. Investigation on competitive adsorption of NH3 and H2O, NH3 and SO2 reveals that both H2O and SO2 are probable to replace NH3 under certain conditions, indicating that the two impurity gases may affect the activity of the NH3-SCR reaction. Compared with H2O, SO2 can displace NH3 more easily and should not be neglected.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available