UNDERSTANDING CO ADSORPTION IN FAUJASITE ZEOLITE
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Từ khóa:
Li cation
FAU zeolite
CO adsorption
extra framework zeolite
Density Functional Theory
Tóm tắt
This study explained CO adsorption in extra-framework Li+ cation of faujasite (FAU) zeolite with Si/Al = 2.69 using density functional theory (DFT) with Perdew-Burke-Ernzehof (PBE) exchange-correction functional and dispersion correlation method. Li+ cation locations were investigated by CO probe molecule via hydrogen bonds. The adsorption energies of CO show that the energies do not depend only on Li+ site but also on Al concentration and their positions. The vibrational frequency of CO was calculated by using /r correlation method and the calculations were compared with the experiment results to bring a clearer understanding of the mechanisms of CO adsorption in faujasite zeolite as well as the others zeolites.
Tài liệu tham khảo
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Dec 31, 2014
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Cách trích dẫn
Ho Viet Thang. “UNDERSTANDING CO ADSORPTION IN FAUJASITE ZEOLITE”. Tạp Chí Khoa học Và Công nghệ - Đại học Đà Nẵng, vol 12, số p.h 85.1, Tháng Chạp 2014, tr 74-78, https://jst-ud.vn/jst-ud/article/view/116.
