Adsorption of hydrated Fe(OH)2+ on the kaolinite surface : A density functional theory study

• Autorzy: Wu Hongqiang , Miao Yuqi , Long Qibang , Yan Huashan , Li Yong , Qiu Sen , Wu Hao , Zhao Guanfei , Qiu Tingsheng

Identyfikatory

DOI

10.37190/ppmp/174415

• Języki publikacji: EN

Abstrakty

EN

The present study employed density functional theory (DFT) to analyze the adsorption configuration and mechanism of Fe(OH)2+ on the kaolinite (001) surface. The findings demonstrated that Fe(OH)2(H2O)4+ is the main type in which hydrated Fe(OH)2+ can be found in aqueous solution. On the surface of kaolinite, Fe(OH)2(H2O)4+ will be adsorbed. There are two forms of adsorption: outer-sphere and inner-sphere coordination (monodentate/bidentate) adsorption. Fe(OH)2(H2O)4+ has a moderate propensity to adsorb on the alumina octahedral sheet of kaolinite when the outer-sphere coordination adsorption takes place. In cases of inner-sphere coordination adsorption, Fe exhibits a tendency to form monodentate adsorption compounds in conjunction with Ou atoms. Additionally, it prefers to create bidentate adsorption compounds through coordination with both Ot and Ou atoms. The adsorption mechanism analysis results show that the ionic property of Fe atom decreases after outer-sphere coordination adsorption. After inner-sphere coordination adsorption, some electrons of Fe atom are transferred to the surface O atom. The presence of electrons between the Fe and O atoms enhances the formation of bonds, hence enhancing the covalent nature of the Fe-O bond. Theoretical FT-IR (Fourier transform infrared spectroscopy) calculations show that the formation of Fe-O chemical bonds. Because of the lower adsorption energy and more chemical bonds, hydrate Fe(OH)2+ is more likely to be bidentate adsorbed on the kaolinite surface.

Słowa kluczowe

EN

kaolinite; adsorption; Fe; density functional theory

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2023
• Tom: Vol. 59, iss. 6
• Strony: art. no. 174415
• Opis fizyczny: Bibliogr. 42 poz., rys., tab., wykr.

Twórcy

autor

Wu Hongqiang

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
• Sinosteel Maanshan Mining Research Institute Co., Ltd., Maanshan 243000, China

autor

Miao Yuqi

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
• School of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, China

autor

Long Qibang

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China

autor

Yan Huashan

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
• Collaborative Innovation Center for Development and Utilization of Rare Metal Resources Co-sponsored by Ministry of Education and Jiangxi Province, Jiangxi University of Science and Technology, Ganzhou 341000, China

autor

Li Yong

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China

autor

Qiu Sen

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China

autor

Wu Hao

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China

autor

Zhao Guanfei

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
• Collaborative Innovation Center for Development and Utilization of Rare Metal Resources Co-sponsored by Ministry of Education and Jiangxi Province, Jiangxi University of Science and Technology, Ganzhou 341000, China

autor

Qiu Tingsheng

• School of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
• Collaborative Innovation Center for Development and Utilization of Rare Metal Resources Co-sponsored by Ministry of Education and Jiangxi Province, Jiangxi University of Science and Technology, Ganzhou 341000, China

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