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Formate paddlewheel of a metal–organic framework with open metal sites as a potential adsorbent and sensor for different species of fluoride (F, HF, F2H): a DFT study

Morteza Moradi

Department of Semiconductors, Materials, and Energy Research Center (MERC), Tehran, Iran



Received: 6 May 2022  Accepted: 25 August 2022


Removal and electronic sensitivity of three open metal sites paddlewheels (Ni-, Cu-, Zn-PWs) and two bimetal PWs toward three fluoride-containing analytes (FCA: F, HF, and F2H) was studied by using density functional theory (DFT). The most stable adsorption structures were those with the FCA interacting metals of PWs. Based on calculations, the adsorption energy of FCA is in the range of − 76.6 to − 111.1 kcal/mol for F, − 11.1 to − 28.9 kcal/mol for HF, and − 40.8 to − 68.4 kcal/mol for F2H adsorption. Also, the sensing activities of each PW were studied from three points of view band gap changing, sensing factor, and work function changes. Although the removal property of Zn-PW is well, the Cu-PW is a better case for fluoride detection. Interestingly, copper-based bi-PWs have a synergistic effect in the adsorption of FCA, so they have more favorable adsorption energy in comparison with pure Cu-PW. Thus, we suggest that Cu-PW may be used as a sensitive and multi-time reusable sensor material for fluoride detection. Simultaneously, all FCA could be removed from the environmental sample by Zn-PW.

Keywords: Density functional theory; Fluoride analytes; Paddlewheel; Pollutants removal; Sensor

Full paper is available at

DOI: 10.1007/s11696-022-02453-0


Chemical Papers 76 (12) 7811–7822 (2022)

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