Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67

Gao, Lili; Bexeitova, Kalampyr; Sapargali, Inabat; Kudaibergenov, Kenes; Baimenov, Alzhan; You, Tiancheng; Azat, Seitkhan; Lee, Jechan

doi:10.3390/ijms27177578

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Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67

by

Lili Gao

^1,2,

Kalampyr Bexeitova

¹,

Inabat Sapargali

¹,

Kenes Kudaibergenov

¹

,

Alzhan Baimenov

¹,

Tiancheng You

³,

Seitkhan Azat

^1,* and

Jechan Lee

^4,*

¹

Laboratory of Engineering Profile, Satbayev University, Satbayev Str. 22, Almaty 050000, Kazakhstan

²

School of Energy and Constructional Engineering, Shandong Huayu University of Technology, Dezhou 253000, China

³

Powder Metallurgy Research Institute, Central South University, Changsha 410083, China

⁴

Department of Global Smart City, School of Civil, Architectural Engineering, and Landscape Architecture, Sungkyunkwan University, Suwon 16419, Republic of Korea

^*

Authors to whom correspondence should be addressed.

Int. J. Mol. Sci. 2026, 27(17), 7578; https://doi.org/10.3390/ijms27177578

Submission received: 5 July 2026 / Revised: 9 August 2026 / Accepted: 12 August 2026 / Published: 24 August 2026

(This article belongs to the Topic Advanced Nanomaterials and Technologies for Sustainable Development)

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Abstract

Efficient removal of organic dye pollutants remains challenging owing to the limited adsorption capacity and poor reusability of most conventional adsorbents. Herein, rhombic-dodecahedral zeolitic imidazolate framework-67 (ZIF-67) was successfully fabricated via a facile aqueous strategy. The obtained ZIF-67 exhibited a high BET specific surface area of 1842.31 m² g⁻¹, with a maximum Langmuir adsorption capacity of 156.74 mg g⁻¹ toward methyl orange (MO). The adsorption kinetics successfully followed the pseudo-second-order model, and the material maintained 88.9% dye removal efficiency after six ethanol-regeneration cycles. Common inorganic anions (HCO₃⁻ and SO₄²⁻) presented a distinct inhibitory effect on MO adsorption. Static electrostatic potential calculations and hydrated molecular dynamics simulations were further adopted to reveal the interfacial adsorption behavior on typical ZIF-67 (100) and (110) facets. Based on equilibrated trajectories of 40–50 ps, both facet systems exhibited stable temperature and potential-energy fluctuations. The dominant Co–O(MO) radial distribution distances for (100) and (110) facets were determined to be 5.825 Å and 5.775 Å, respectively, both far beyond conventional short-range Co–O coordination lengths. The stronger radial ordering of the (110) facet suggests facet-sensitive interfacial organization, rather than direct Co–O chemical bonding during MO adsorption.

Keywords: ZIF-67; adsorption performance; kinetic modeling; anionic dye adsorption

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MDPI and ACS Style

Gao, L.; Bexeitova, K.; Sapargali, I.; Kudaibergenov, K.; Baimenov, A.; You, T.; Azat, S.; Lee, J. Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67. Int. J. Mol. Sci. 2026, 27, 7578. https://doi.org/10.3390/ijms27177578

AMA Style

Gao L, Bexeitova K, Sapargali I, Kudaibergenov K, Baimenov A, You T, Azat S, Lee J. Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67. International Journal of Molecular Sciences. 2026; 27(17):7578. https://doi.org/10.3390/ijms27177578

Chicago/Turabian Style

Gao, Lili, Kalampyr Bexeitova, Inabat Sapargali, Kenes Kudaibergenov, Alzhan Baimenov, Tiancheng You, Seitkhan Azat, and Jechan Lee. 2026. "Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67" International Journal of Molecular Sciences 27, no. 17: 7578. https://doi.org/10.3390/ijms27177578

APA Style

Gao, L., Bexeitova, K., Sapargali, I., Kudaibergenov, K., Baimenov, A., You, T., Azat, S., & Lee, J. (2026). Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67. International Journal of Molecular Sciences, 27(17), 7578. https://doi.org/10.3390/ijms27177578

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Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67

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