Adsorption Mechanism of NaY Zeolite Molecular Adsorber Coating on Typical Space Contaminations

doi:10.15541/jim20230095

Abstract

Abstract:

In a high vacuum environment, some organic molecular pollutants such as hydrocarbon and siloxane are released by spacecraft materials and deposited on the surface of the sensitive parts of spacecraft devices, which has become an important adverse factor restricting the development of long-life and high-performance spacecraft. Zeolite molecular adsorber coating can effectively collect spatial contaminations in real time, but the adsorption mechanism is not clear. To deeply analyze the adsorption mechanism of zeolite on the spatial contaminations, the adsorption behaviors of NaY zeolite including adsorption isotherms, adsorption heat curves and density distributions on three typical contaminations, toluene(C₇H₈), dimethyl phthalate (C₁₀H₁₀O₄), octamethyl cyclotetrasiloxane (C₈H₂₄O₄Si₄), were calculated by the Grand Canonical Monte Carlo method in this work. The NaY zeolites and pollutant models were successfully constructed, and the rationality of the models was verified by comparing simulated data with experimental ones. These results indicated that all three classic molecules can be adsorbed by NaY zeolite in the ultra-high vacuum condition. The saturated adsorption capacity decreases in the order of C₇H₈>C₁₀H₁₀O₄>C₈H₂₄O₄Si₄, which is significantly related to the molecule sizes and structures of contaminations. The saturated adsorption amount of C₈H₂₄O₄Si₄ is relatively low (8 per cell) when that of C₇H₈ is 36 per cell. In addition, the density distributions indicates that different contaminations are preferentially adsorbed inside the super-cage of NaY zeolite. Overall, this work analyzes the adsorption mechanism of NaY zeolite on typical contaminations, and can provide basic insights for the development of zeolite molecular adsorber coating with high adsorption capacity.

Key words: Monte Carlo simulation, NaY zeolites, adsorption mechanism, space contaminants

CLC Number:

TQ174

DAI Jieyan, FENG Aihu, MI Le, YU Yang, CUI Yuanyuan, YU Yun. Adsorption Mechanism of NaY Zeolite Molecular Adsorber Coating on Typical Space Contaminations[J]. Journal of Inorganic Materials, 2023, 38(10): 1237-1244.

Figures/Tables 11

Fig. 1 Three different contaminant models (a) C7H8; (b) C10H10O4; (c) C8H24O4Si4

Fig. 2 Three NaY models (a) NaY2.6 opt1; (b) NaY2.6 opt2; (c) NaY2.6 opt3

Fig. 3 Comparison between simulated and experimental results of X-ray diffraction patterns

Fig. 4 Adsorption isotherms of NaY zeolite on toluene at 298 K (a) Simulated data; (b) Experimental data

Table 1 Comparison of adsorption capacity of different FAU zeolite on toluene

Number	Type	Zeolite	Adsorbate	Pressure/kPa	Temperature/K	Adsorption amount	Ref.
1	Simulation	FAU	Toluene	0.0022	298	28 per cell	[36]
2	Simulation	FAU	Toluene	100	298	30 per cell	[20]
2	Simulation	FAU	Toluene	100	350	30 per cell	[20]
3	Simulation	FAU-NaY	Toluene	1.5	300	~2.5 mmol/g (248 mg/g)	[37]
4	Simulation	FAU-NaY	Toluene	101	298	~36 per cell (260 mg/g)	This work
	Simulation	FAU-NaY	Toluene	101	373	~36 per cell
	Experiment	FAU-NaY	Toluene	3.6	298	36.3 per cell (262 mg/g)

Fig. 5 Simulated toluene adsorption isotherms of NaY zeolite at different pressures (a) 10-3 kPa-101 kPa; (b) 10-10 kPa-10-3 kPa; (c) Adsorption heat of NaY zeolites

Fig. 6 Density distribution of toluene in NaY zeolite at different pressures (a1, b1) 10-6 Pa; (a2, b2) 10-4 Pa; (c1, c2) 1 Pa

Fig. 7 Density distribution of toluene in NaY zeolite at pressure of 1 Pa (a1) Density distribution image with different visual angle compared with Fig. 6(a3); (a2) Density distribution in β cage; (a3) Density distribution in super-cage

Fig. 8 Simulated adsorption isotherms of NaY zeolites at different pressures (a) C10H10O4; (b) C8H24O4Si4

Fig. 9 Adsorption heat of NaY zeolites at different temperatures (a) C10H10O4; (b) C8H24O4Si4

Fig. 10 Density distributions of C10H10O4 (a) and C8H24O4Si4 (b) in NaY zeolite at pressure of 1 Pa (298 K) (a1, b1) Original density distributions; (a2, b2) Density distributions in β cage; (a3, b3) Density distribution in the super-cage

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