期刊
MICROPOROUS AND MESOPOROUS MATERIALS
卷 199, 期 -, 页码 83-92出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.micromeso.2014.08.009
关键词
Substitution energy; Acid property; MTW-type zeolite; Adsorption; First principle
类别
资金
- Major State Basic Research Development Program of China [2009CB623501]
- SINOPEC project on 2,6-dimethylnaphthalene synthesis, Shenzhen Strategic Emerging Industries Special Fund Program of China [GGJS20120619101655715, JCY20120619101655719]
- Jiangxi Provincial Department of Science and Technology [20111BDH80023, 20133BCB23011]
- Gan-po talent 555 Project of Jiangxi Province
- Sponsored Program for Cultivating Youths of Outstanding Ability in Jiangxi Normal University
The distribution scheme of Fe3+ cation in MTW-type zeolite and its influence on the acid property were systematically studied using dispersion-corrected density functional theory. The calculated energy differences are small for different incorporated T sites, indicating that Fe atoms might distribute in all kinds of T sites. Substitution energy is firstly introduced to evaluate relative synthesis difficulty for metal incorporated zeolite. For MTW-type zeolites, the calculated substitution energies give the order of NaAl-MTW > NaFe-MTW > NH4Al-MTW > NH4Fe-MTW > HAl-MTW > HFe-MTW, which are in line with experimental observations, illustrating a real case that substitution energies can be used to pre-select the prescriptions for zeolite synthesis. Acidity studies show that the Lewis acidities of HFe-MTW zeolite are stronger than those of HAl-MTW zeolite, while the Bronsted acidities of HFe-MTW zeolite are weaker than those of HAl-MTW zeolite. Adsorption studies of NH3 and pyridine show that adsorption on the Lewis acid sites are less stable than on the Bronsted acid sites. These results are also in well agreement with the previous experimental observations and provide new insights for MTW-type zeolites. (C) 2014 Elsevier Inc. All rights reserved.
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