Citation: Bian Lei, Li Wei, Wei Zhenzhen, Liu Xiaowei, Li Song. Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening[J]. Acta Chimica Sinica, ;2018, 76(4): 303-310. doi: 10.6023/A18010026 shu

Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening

Bian Lei ^a,b,† ,
Li Wei ^a,b,† ,
Wei Zhenzhen ^a,b ,
Liu Xiaowei ^a,b ,
Li Song ^a,b,,

a.
State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074
b.
Shenzhen Research Institute of Huazhong University of Science and Technology, Shenzhen 518057

Corresponding author: Li Song, songli@hust.edu.cn
Received Date: 16 January 2018
Available Online: 23 April 2018
Fund Project: Project supported by the National Natural Science Foundation of China (No. 51606081) and Basic Research Foundation of Shenzhen (No. JCYJ20160506170043770)the National Natural Science Foundation of China 51606081Basic Research Foundation of Shenzhen JCYJ20160506170043770

Figures(6)

With the rapidly increasing number of reported metal-organic frameworks (MOFs), conventional trial-and-error method is obviously not applicable to the development of high-performance MOFs for formaldehyde adsorption, due to its low efficiency, high cost and long developing period. Thus, high-throughput computational screening (HTCS) strategy based on grand canonical Monte Carlo (GCMC) simulation is proposed to quickly explore the top-performing MOFs with high adsorption capability towards formaldehyde. In this work, the computation-ready experimental (CoRE)-MOF database consisting of 2932 MOF structures carrying density derived electrostatic and chemical (DDEC) charges obtained from density function (DFT) theory calculations, were employed in high-throughput GCMC simulations for formaldehyde adsorption from the air. The structure-property relationship from HTCS revealed that the MOF candidates with high formaldehyde uptakes exhibited small pore sizes, relatively high selectivity and moderate heat of adsorption (Q_st). Afterwards, the top MOFs with both high uptake and selectivity towards formaldehyde were chosen for further experimental evaluation. Three selected MOFs Y-BTC, ZnCar and Ni-BIC were successfully synthesized and characterized by powder X-ray diffraction (PXRD) and BET surface area analysis. In order to validate our HTCS strategy, the representative Cu-BTC and activated carbon (AC) were also adopted as controls. The formaldehyde adsorption test was performed in a sealed container with the formaldehyde concentration of 100 mg/m³ at 298 K. After 24 h adsorption, the formaldehyde uptakes of the adsorbents were obtained according to the concentration changes prior to and after formaldehyde exposure by UV-vis spectrometer. It was found that the adsorption capacities of Y-BTC, ZnCar and Ni-BIC were 0.38, 0.25 and 0.11 mol/kg, respectively, which were remarkably higher than Cu-BTC (0.08 mol/kg) and AC (0.06 mol/kg). The recyclability of the best performer Y-BTC was also verified. These findings open up the possibility of employing HTCS strategy for highly efficient exploration of MOF adsorbents for formaldehyde removal.
- metal-organic frameworks,
- high-throughput computational screening,
- formaldehyde adsorption,
- grand canonical Monte Carlo simulations,
- recyclability
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