State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China

Laboratory of, China

State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China

Laboratory of, China

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Zheng H.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | Zhao L.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | Ji J.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | Yang Q.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | And 2 more authors.
AIChE Journal | Year: 2016

On the basis of our recently proposed "ideal" and "insertion" adsorption mechanisms of aromatics in HY zeolites, changes in energetic and dynamic properties with loading were investigated through Monte Carlo and molecular dynamic (MD) calculations. Loading-dependent isosteric heat could be divided into three linear ranges. The two inflection points were attributed to adsorbate interactions and inherent adsorption mechanism changes. With regard to the loading dependence of diffusivity, diffusivity decreased faster at high loadings than at low and medium loadings, separated by an inflection point. This result confirmed a two-stage diffusion mechanism based on the distribution of adsorbate from MD simulations which was able to qualitatively predict the further restriction of the mobility. This study provided insights into the modeling of mobility at high loadings on the basis of site-hopping mechanism. © 2016 American Institute of Chemical Engineers.


Zhang T.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | Li J.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | Liu J.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | Wang D.,State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing102249 China | And 3 more authors.
AIChE Journal | Year: 2015

Fe-Cu-SSZ-13 catalysts were prepared by aqueous solution ion-exchange method based on the one-pot synthesized Cu-SSZ-13. The catalysts were applied to the selective catalytic reduction (SCR) of NO with NH3 and characterized by the means of XRD, UV-Vis, EPR, XPS, NH3-TPD, and so on. The selected Fe-Cu-SSZ-13-1 catalyst exhibited the high NO conversion (>90%) in the wide temperature range (225-625°C), which also showed good N2 selectivity and excellent hydrothermal stability. The results of XPS showed that the Cu and Fe species were in the internal and outer parts of the SSZ-13 crystals, respectively. The results of UV-Vis and EPR indicated that the monomeric Cu2+ ions coordinated to three oxygen atoms on the six-ring sites and Fe monomers are the real active species in the NH3-SCR reaction. Furthermore, the influence of intracrystalline mass-transfer limitations on the Fe-Cu-SSZ-13 catalysts is related to the location of active species in the SSZ-13 crystals. © 2015 American Institute of Chemical Engineers.

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