A theoretical study on the feed ratio of dimethyl ether carbonylation on H-MOR zeolites

被引：4

作者：

Wang, Wei ^{[1
]}

Qian, Weixing ^{[1
]}

Ma, Hongfang ^{[1
]}

Ying, Weiyong ^{[1
]}

Zhang, Haitao ^{[1
]}

机构：

[1] East China Univ Sci & Technol, State Key Lab Chem Engn, Engn Res Ctr Large Scale Reactor Engn & Technol, Minist Educ, Shanghai 200237, Peoples R China

来源：

MOLECULAR PHYSICS | 2021年 / 119卷 / 09期

关键词：

Dimethyl ether; adsorption-diffusion; feed ratio; H-MOR; periodic model; METHYL ACETATE; 12-RING CHANNELS; MORDENITE; ADSORPTION; SIMULATION; CATALYSTS; ALKANE;

D O I：

10.1080/00268976.2021.1896044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Monte Carlo and molecular dynamics simulations were performed for the adsorption-diffusion properties of dimethyl ether (DME) and carbon monoxide (CO) pure gas and mixture with different feed ratio in H-MOR zeolite to find out the influence of feed ratio on the DME carbonylation activity. For pure gas, DME adsorbs stronger than CO with a competitive adsorption, and all molecules have relatively good diffusion properties. For the mixture, in low feed ratio (P (CO)/P (DME) = 1-10), the adsorption capacity of CO in 8-MR cannot meet the reaction requirement caused the low carbonylation activity, while increasing the feed ratio (to P (CO)/P (DME) = 20-30) will promote CO adsorption. The optimal feed ratio P (CO)/P (DME) approximate to 27:1 is also discovered. Furthermore, it can also reduce the total molecular per cell and improve the diffusion in each channel which is another factor for the carbonylation activity improvement.

引用

页数：9

共 37 条

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