Substitution mechanism of rare earths at fluorapatite characteristic sites : experimental and computational calculations

• Autorzy: Xie Jun

Identyfikatory

DOI

10.37190/ppmp/163418

• Języki publikacji: EN

Abstrakty

EN

Rare earths (REs) containing phosphate rock is a potential REs resource. The unclear occurrence mechanism of REs in phosphorite limits its further development and utilization. Fluorapatite (FAP) is the main REs-bearing target mineral in phosphorite, the microscopic mechanism of REs entering FAP still needs to be further studied from the electronic scale. In this paper, the doping mechanism of REs in FAP was studied by experiment combined with GGA+U calculation. The XRD, SEM, and FT-IR characterization results of hydrothermal synthesis products showed that REs (La, Ce, Nd, and Y) entered FAP crystal, and one of every 20 Ca atoms was replaced by a REs atom. The GGA+U calculation indicated that La-O/F, Ce-O/F, Nd-O/F, and Y-O/F were ionic bonds in general, and the bonding strength of La-O/F, Ce-O/F, Nd-O/F, and Y-O/F increased gradually with atomic number. The substitution difference of La, Ce, Nd, and Y was mainly caused by the gain and loss of electrons in f and d orbitals. The substitution mechanism of REs at the characteristic sites of Fap was studied, which provided a theoretical reference for the selective recovery of REs from phosphorus blocks.

Słowa kluczowe

EN

rare earth; phosphorite; doping; electronic properties; computational calculations

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2023
• Tom: Vol. 59, iss. 2
• Strony: art. no. 163418
• Opis fizyczny: Bibliogr. 42 poz., rys., tab., wykr.

Twórcy

autor

Xie Jun

• State Key Laboratory of Mining Response and Disaster Prevention and Control in Deep Coal Mines, Anhui University of Science and Technology, Huainan 232001, China
• Department of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China

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Uwagi

Opracowanie rekordu ze środków MEiN, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2022-2023).