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Adsorption onto zeolites: molecular perspective

Azam Salmankhani, Seyed Soroush Mousavi Khadem, Farzad Seidi, Amin Hamed Mashhadzadeh, Payam Zarrintaj, Sajjad Habibzadeh, Ahmad Mohaddespour, Navid Rabiee, Eder C. Lima, Mohammadreza Shokouhimehr, Rajender S. Varma, and Mohammad Reza Saeb

Provincial Key Lab of Pulp and Paper Science and Technology and Joint International Research Lab of Lignocellulosic Functional Materials, Nanjing Forestry University, Nanjing, China



Received: 23 June 2021  Accepted: 4 August 2021


2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent adsorption properties, zeolites have found application in diverse chemical processes, e.g., gas adsorption, water purification, and wastewater treatment. Prediction of zeolite performance for a targeted application saves time and expense as such projection could lead to the synthesis of optimum zeolite with adjusted properties. This review paper aims at encapsulating the latest findings on the use of 2D zeolite adsorbents studying three eminent molecular simulation techniques, namely molecular dynamics simulation, density functional theory, and Monte Carlo. Zeolites with precision structures and cost-efficiency for adsorption together with their adsorption capacity were correspondingly discussed in this review. Information gleaned from published reports on simulating zeolites’ adsorption properties could bridge with a brief comparison between the techniques mentioned to pave the way for scientists and industries to find the ideal method to predict zeolites performance and select the appropriate zeolite structure for the on-demand application.

Keywords: Zeolite; Simulation; Molecular dynamics simulation; Density functional theory; Monte Carlo

Full paper is available at

DOI: 10.1007/s11696-021-01817-2


Chemical Papers 75 (12) 6217–6239 (2021)

Tuesday, May 28, 2024

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