A simulation study on the absorption of molybdenum species in the channels of HZSM-5 zeolite

✍ Scribed by Danhong Zhou; Ding Ma; Xianchun Liu; Xinhe Bao

• Publisher: Elsevier Science
• Year: 2001
• Tongue: English
• Weight: 474 KB
• Volume: 168
• Category: Article
• ISSN: 1381-1169
• DOI: 10.1016/s1381-1169(00)00532-x

✦ Synopsis

The Monte Carlo calculation method was used for the adsorption of mobile molybdenum oxide in ZSM-5 zeolite pores. Two models of mobile Mo species were designed and their adsorptions in ZSM-5 zeolite pores were investigated, respectively. The simulation calculation results suggest that the tetrahedral coordinated MoO 2 (OH) 2 should be the possible mobile Mo species in ZSM-5 zeolite pores. The maximum loading of MoO 2 (OH) 2 molecules per unit cell of ZSM-5 was determined as 5, and this sorbate prefers to locate at the intersections of the straight and zigzag channels of ZSM-5 zeolite. The average adsorption energy and isotherm energy per MoO 2 (OH) 2 molecule in ZSM-5 zeolite was -5.80 kcal/mol and 1.54 kcal/mol K, respectively, at 773 K. The interaction between MoO 2 (OH) 2 and ZSM-5 framework was dominated by the van der Waals energy.