• Bulletin of the Korean Chemical Society
• /
• v.13 no.3
• /
• pp.317-324
• /
• 1992

Structure and dynamics of $Na^+$ ions are investigated by molecular dynamics simulations of rigid dehydrated zeolite-A at several temperatures using a simple Lennard-Jones potential plus Coulomb potential. A best-fitted set of electrostatic charges is chosen from the results of simulation at 298.15 K and Ewald summation technique is used for the long-ranged character of Coulomb interaction. The calculated x, y, and z coordinates of $Na^+$ ions are in good agreement with the positions determined by X-ray crystallography within statistical errors, their random movings in different types of closed cages are well described by time-correlation functions, and $Na_Ⅰ$ type ions are found to be less diffusive than $Na_Ⅱ$ and $Na_{III}$. At 600.0 K, the unstable $Na_{III}$ type ion pushes down one of nearest $Na_{I}$ ions into the $\beta-cage$ and sits on the stable site Ⅰ, and the captured ion in the $\beta-cage$ wanders over and attacks one of 8 $Na_{I}$ type ions.

• Proceedings of the KAIS Fall Conference
• /
• 2000.10a
• /
• pp.178-180
• /
• 2000

제올라이트의 결정성장은 유도기와 결정성장기 안정화기의 3단계로 진행한다 이러한 제올라이트의 결정성장 기구를 이해하고 결정의 성장기를 계속적으로 연장함으로서 조대한 NaX 제올라이트 결정의 성장을 유도하였으며, 선형결정성장속도에 대하여 고찰하였다. NaX 제올라이트의 수열합성 과정 중 결정성장기에 일정하게 3일 간격으로 반응용액내의 액상을 분리하고 반응겔을 보충하여 제올라이트의 합성 반응이 안정화기로 진행하는 것을 억제하고 결정 성장기를 연장하여 30㎛ 이상의 NaX 제올라이트 결정을 얻었다.

• Journal of Environmental Science International
• /
• v.28 no.6
• /
• pp.553-559
• /
• 2019

In this study, zeolitic materials at $Na_2CO_3/CFA$ ratio of 0.6 - 1.8 were synthesized from coal fly ash from a thermal power plant using a fusion/hydrothermal method. The zeolitic materials were found to have cubic crystals structure and X-ray diffraction (XRD) peaks of Na-A zeolite by XRD and SEM analysis. When the zeolitic materials were synthesized from the coal fly ash, the XRD peaks of the zeolitic materials at $Na_2CO_3/CFA$ ratios of 0.9-1.8 had the same location as the XRD peaks of commercial Na-A zeolite. The XRD peaks of the Na-A zeolite ($Na_{12}Al_{12}Si_{12}O_{48}27.4H_2O$) were confirmed in the $2{\theta}$ in the range of 7.18-34.18. However, it was also confirmed that peaks of $CaCO_3$, an impurity inhibiting synthesis of Na-A zeolite from CaO and $Na_2CO_3$ in the coal fly ash, occurred in the XRD peaks of the zeolitic materials at $Na_2CO_3/CFA$ ratio of 1.5-1.8. The crystallinities of the zeolitic materials tended to increase gradually within the $Na_2CO_3/CFA$ ratio range of 0.6-1.8.

• Proceedings of the KAIS Fall Conference
• /
• 2000.10a
• /
• pp.27-29
• /
• 2000

다공성 세라믹 기질에 제올라이트의 코팅은 기체 분리용 membrane으로 매우 효과적이다. 수열합성법으로 NaX 제올라이트를 다공성 cordierite와 cordierite, mullite 복합기질의 표면에 코팅하는 과정에서 H₂O/Al₂O₃ 몰비를 500, 1000으로 증가시키면서 코팅 특성의 변화와 코팅 속도를 측정한 결과 몰비가 감소할수록 코팅층에 NaA 제올라이트의 존재비가 증가하였으며, 코팅층의 형성 속도는 증가하였다. H₂O/Al₂O₃ 1000 몰에서는 반응 9일에 매우 치밀하고 균일한 NaX 제올라이트 코팅층을 얻을 수 있었으며, H₂O/Al₂O₃ 1000 몰에서는 반응3일에서 1000 몰의 9일과 같은 결과를 얻을 수 있었다.

• Journal of the Mineralogical Society of Korea
• /
• v.6 no.2
• /
• pp.116-121
• /
• 1993

A single crystla of zeolite $Na_{78}Rb_{28}-X$ (approximate composition) was prepared by exposing $Na_{92}-X$ at $350^{\circ}C$ to 0.1 Torr of rubidium vapor, and its structure was determined by single-crystal x-ray diffraction methods in the cubic space group, Fd3, ${\alpha}=25.045(4){\AA}$. The structure was refined to the final error indices $R_1=0.082$ and $R_2=0.084$ with 353 for which I>$3{\sigma}(I)$. Only about 28 of the 92 $Na^+$ ions per unit cell were reduced and only about 14 of the 28 $Na^0$ atoms produced were retained within the zeolite. A $Na_5{^{4+}}$ cluster is present within each sodalite cavity. It is a centered tetrahedron (like $CH_4$) with bond $length=2.80(2){\AA}$ and angle tetrahedral by symmetry, and shows the full symmetry of its site. $T_d$, at the center of the sodalite cavity. Each of the four terminal atoms of the $Na_5{^{4+}}$ cluster bond to three framework oxygens at $2.36(2){\AA}$. At the centers of some double 6-rings are sodium atoms which bridge linearly between $Na_5{^{4+}}$ clusters to form agglomerations such as short zig-zag chains $Na_5{^{4+}}$ clusters. Delocalized electrons, located primarily on the sodiums at centers of the sodalite and (likely) double-six-ring cavities, contribute to the stability of the clusters.

• Applied Chemistry for Engineering
• /
• v.30 no.6
• /
• pp.749-756
• /
• 2019

Na-X and Na-A zeolites that give high adsorption capacity for heavy metals in an aqueous system were synthesized from the coal fly ash obtained from a thermoelectric power plant using a fusion method. The characteristics and Cu(II) adsorption capacity of the synthetic zeolites were also compared to those of using a commercial zeolite. For the selection of optimum conditions of zeolite synthesis, the effects of major parameters in the fusion method such as a dosage ratio of NaOH, aging time, hydrothermal reaction time, and also the dosage ratio of NaAlO₂ (Na-A) on the characteristics and Cu(II) adsorption capacity of the synthetic zeolites were studied. For the analysis of characteristics of the synthetic zeolites, X-ray diffraction (XRD), cation exchange capacity (CEC), Brunaue-Emmett-Teller (BET) and scanning electron microscopy (SEM) were used. The optimum conditions for the synthesis of zeolites with a high adsorption capacity for cationic heavy metals including Cu(II) were the aging time of 6 h, hydrothermal reaction time of 6 h and NaOH and NaAlO₂ dosage ratio of 1.5 and 0.5 (Na-A), respectively. According to the Langmuir isotherm test, maximum Cu(II) adsorption capacities of the synthetic and commercial Na-X and Na-A zeolites were found to be 90.1, 105.26, 102.05, and 109.89 mg/g, respectively. This indicates that the adsorption capacity of synthetic zeolites was comparable to commercial ones. The results of this study also suggest that the coal fly ash can be potentially used as a raw material for the zeolite synthesis.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.10
• /
• pp.3303-3310
• /
• 2012

Two single crystals of fully dehydrated partially $Li^+$-exchanged zeolite X were prepared by the exchange of Na-X, $Na_{92}Si_{100}Al_{92}O_{384}$ (Si/Al = 1.09), with $Li^+$ using aqueous 0.1 M $LiNO_3$ at 293 (crystal 1) and 333 K(crystal 2), followed by vacuum dehydration at 623 K and $1{\times}10^{-6}$ Torr for 2 days. Their structures were determined by single-crystal synchrotron X-ray diffraction techniques in the cubic space group $Fd{\overline{3}}$ at 100(1) K. Their structures were refined using all intensities to the final error indices (using the 1281 and 883 reflections for which ($F_o$ > $4{\sigma}(F_o)$) $R_1/R_2$ = 0.075/0.244 and 0.074/0.223 for crystals 1 and 2, respectively. Their compositions are seen to be ${\mid}Li_{86}Na_6{\mid}[Si_{100}Al_{92}O_{384}]$-FAU and ${\mid}Li_{87}Na_5{\mid}[Si_{100}Al_{92}O_{384}]$-FAU, respectively. In crystal 1, 17 $Li^+$ ions per unit cell are at site I', 15 another site I', 30 at site II, and the remaining 16 at site III; 2 $Na^+$ ions are at site II and the remaining 4 at site III'. In crystal 2, 32 and 30 $Li^+$ ions per unit cell fill sites I' and II, respectively, and the remaining 25 at site III'; 2 and 3 $Na^+$ ions are found at sites II and III', respectively. The extent of $Li^+$ exchange increases slightly with increasing ion exchange temperature from 93% to 95%.

• Applied Chemistry for Engineering
• /
• v.8 no.6
• /
• pp.939-944
• /
• 1997

The films of zeolite X on the surface of metal sieve were prepared by continuous crystallization method. It is known that the growth of zeolite crystal on the surface of metal is mainly dependent on the surface composition of metal sieve. In the present work, the zeolite nuclei could be easily formed as Cr content on the metal surface was removed by acid treatment. In order to investigate the proedure growing of zeolite crystal by the continuous crystallization method, the composition of zeolite X($6.36Na_2O-Al_2O_3-5.3SiO_2-190.8H_2O$)was supplied every 12hour. Then the mechanism and inter-relationship between the metal surface and nucleation are investigated. The results show that as the content of silica increases in the gel mixture, the nuclei of zeoilite are easily formed on the metal surface. Also, it was confirmed that the particle of zeolite stuck on the metal surface continues the linear growth. The particles are combined by the reaction of polycondensation, and finally become the shape of crystal. The sample synthesized by the film type was confirmed as zeolite X by the analyses of SEM and XRD.

• Bulletin of the Korean Chemical Society
• /
• v.12 no.3
• /
• pp.265-270
• /
• 1991

Theoretical calculations on the stabilization energies of framework atoms in hydrolyses Co(Ⅱ )-exchanged zeolite A were made using some potential energy functions and optimization program. The protons which are produced by hydrolysis of $[Co(H_2O)_n]^{2+}$ ion in large cavity showed a tendency to attack the framework oxygen atom O(1) preferentially, and the oxygen atom O(4) within OH- ion was coordinated at Al atom. The weakness of bonds between T(Si, Al) and oxygen by attack of proton and too large coordination number around small aluminum atom will make the framework of Co(Ⅱ)-exchanged zeolite A more unstable. The stabilization energy of $Co_4Na_4$-A framework (- 361.57 kcal/mol) was less than that of thermally stable zeolite A($Na_{12-}$A: - 419.68 kcal/mol) and greater than that of extremely unstable Ba(Ⅱ)-exchanged zeolite A($Ba_{6-}$A: - 324.01 kcal/mol). All the data of powder X-ray diffraction, infrared and Raman spectroscopy of Co(Ⅱ)-exchanged zeolite A showed the evidence of instability of its framework in agreement with the theoretical calculation. Three different groups of water molecules are found in hydrated Co(Ⅱ )-exchanged zeolite A; W(Ⅰ) group of water molecules having only hydrogen-bonds, W(Ⅱ) group water coordinated to $Na^+$ ion, ans W(Ⅲ) group water coordinated to Co(Ⅱ) ion. The averaged interaction energy of each water group shows the decreasing order of W(Ⅲ)>W(Ⅱ)>W(Ⅰ).

• Journal of the Mineralogical Society of Korea
• /
• v.21 no.3
• /
• pp.307-312
• /
• 2008

Rietveld analysis using synchrotron X-ray powder diffraction data collected at 15 K reveals that CFC-13 ($CF_{3}Cl;$ chlorotrifluoromethane) sorbed on Na,K-LSX binds through fluorine to sodium ions around the single 6-ring aperture in the supcrgage.