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Số người truy cập: 106,030,876
Adsorption in 3D and 2D Zeolites: Theoretical Investigation
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Tác giả hoặc Nhóm tác giả:
Ho Viet Thang
, Miroslav Položij, Petr Nachtigall, Ota Bludský, Michal Trachta, Jan Hermann
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Nơi đăng:
45th Symposium on Catalysis, Prague, Czech Republic
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;
S
ố:
45;
Từ->đến trang
: 24;
Năm:
2013
Lĩnh vực:
Khoa học;
Loại:
Báo cáo;
Thể loại:
Quốc tế
TÓM TẮT
Zeolites are traditionally viewed as 3D microporous crystalline aluminosilicates obtained by solvo-thermal synthesis. It is now well understood that the 2D layered zeolite precursor (LZP) can be obtained for some zeolites or 2D layered zeolites can even be obtained from 3D zeolite by hydrolysis.
2
2D zeolites can be further manipulated in a variety of ways providing a type of hierarchical material showing greatly reduced diffusion limitations. It is therefore interesting to compare the adsorption properties of traditional 3D and 2D zeolites. Surface properties of layered, purely siliceous zeolite frameworks, or 2D zeolites, derived from zeolites UTL and ITH are probed by interaction with several small molecules (CH
4
, CO
2
, H
2
O, H
2
, N
2
) and the results are compared with the corresponding investigation of siliceous 3D zeolites. The coordination and localization of extra-framework Li
+
cation charge-compensating framework Al atoms in 2D and 3D UTL is also investigated and the differences in Li
+
coordination in 2D and 3D UTL are probed by CO adsorption. The CO vibrational dynamics is investigated using a ω/r correlation method
3
and the interaction between adsorbate and adsorbent is described by non-local exchange correlation functional corrected by the revised DFT/CC correction scheme.
ABSTRACT
Zeolites are traditionally viewed as 3D microporous crystalline aluminosilicates obtained by solvo-thermal synthesis. It is now well understood that the 2D layered zeolite precursor (LZP) can be obtained for some zeolites or 2D layered zeolites can even be obtained from 3D zeolite by hydrolysis.
2
2D zeolites can be further manipulated in a variety of ways providing a type of hierarchical material showing greatly reduced diffusion limitations. It is therefore interesting to compare the adsorption properties of traditional 3D and 2D zeolites. Surface properties of layered, purely siliceous zeolite frameworks, or 2D zeolites, derived from zeolites UTL and ITH are probed by interaction with several small molecules (CH
4
, CO
2
, H
2
O, H
2
, N
2
) and the results are compared with the corresponding investigation of siliceous 3D zeolites. The coordination and localization of extra-framework Li
+
cation charge-compensating framework Al atoms in 2D and 3D UTL is also investigated and the differences in Li
+
coordination in 2D and 3D UTL are probed by CO adsorption. The CO vibrational dynamics is investigated using a ω/r correlation method
3
and the interaction between adsorbate and adsorbent is described by non-local exchange correlation functional corrected by the revised DFT/CC correction scheme.
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