Molecular simulation and experimental studies of a mesoporous ZSM-5 type molecular sieve

• Published in: Physical chemistry chemical physics : PCCP Vol. 15; no. 8; pp. 2741 - 2748
• Main Authors: Liu, Baoyu, Wu, Yongbiao, Liu, Defei, Wu, Ying, Xi, Hongxia, Qian, Yu
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 28.02.2013
• Subjects: Chemistry; Colloidal state and disperse state; Computer simulation; Construction; Estimating; Exact sciences and technology; General and physical chemistry; Ion-exchange; Molecular sieves; Molecular structure; Porous materials; Solvents; Surface physical chemistry; Walls; Zeolites; Zeolites: preparations and properties; Zeolite; Simulation; Experimental study; Porous material; Mesoporosity; Molecular sieve
• ISSN: 1463-9076; 1463-9084; 1463-9084
• DOI: 10.1039/c2cp43900j

The mesoporous zeolite is a novel porous material possessing mesopores as well as the inherent micropores of zeolites. This material can exhibit the dual merits of two different pore structures and enable zeolites to have maximum structural functions. During the past few decades, various synthetic strategies have been well developed. However, up to now, there has only been a few attempts to model mesoporous zeolites. In this paper, the structural properties of a mesoporous ZSM-5 type molecular sieve, which has mesopore walls that are made up of ZSM-5 zeolite-like frameworks, were studied using an atomistic model. The full-atom model of the mesoporous ZSM-5 type molecular sieve was constructed using a molecular modeling technique. The structure model was characterized by estimating the nitrogen accessible solvent surface area, small-angle and wide-angle X-ray diffraction patterns, toluene and benzene adsorption. It was found that these simulated results match well with the experimental data. Furthermore, the present approach can be extended to construct other micro-mesoporous molecular sieve structure models in the future. A new model that represents the structure of a mesoporous ZSM-5 type molecular sieve was constructed using molecular modeling technology.