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.
