Interaction of salicylhydroxamic acid with the surface of MgTi2O5: a study combined DFT and experiment

Wang, Yijie; Xue, Yongqiang; Pan, Mao; Wen, Shuming

doi:10.1016/j.jallcom.2018.09.360

Cited by 8 publications

(2 citation statements)

References 24 publications

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“…Then, the optimized Cu species were placed on the surface of the model, and their interaction was simulated. The stability of adsorbates surface could be determined using the adsorption energies (Eads) [28], and the adsorption energy of the adsorbates on the specularite surface was calculated as follows [29][30][31]:…”

Section: Computational Detailsmentioning

confidence: 99%

“…In addition, Cu 2+ , Cu(OH) + , and Cu(OH)2 were the main species of copper ions in flotation pulp under pH = 7. Therefore, the adsorption models of three Cu components The stability of adsorbates surface could be determined using the adsorption energies (E ads ) [25], and the adsorption energy of the adsorbates on the specularite surface was calculated as follows [28][29][30]:…”

Section: The Effect Of Cu Species Adsorbed On the Structure Of The Specularite (0 0 1) Surfacementioning

confidence: 99%

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Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

Huangfu

Zhang

et al. 2021

Minerals

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Cu2+ exhibited a good activation effect on specularite. However, its microscopic activation mechanism needs further study. Additionally, Cu2+ was mainly present in the flotation solution as Cu2+, Cu(OH)+, and Cu(OH)2 at pH = 7. Therefore, density functional theory (DFT) calculations were used to investigate the effect of Cu species such as Cu2+, Cu(OH)+, and Cu(OH)2 adsorbed on the crystal structure and properties of the specularite (0 0 1) surface. The adsorption mechanism of different Cu components on the surface was also further clarified by the analyses of the adsorption model, adsorption energy, partial density of states (PDOS), charge transfer, and bond properties. In addition, the obtained results are discussed. Based on the obtained results, it can be concluded that the geometric structure and electronic properties on the surface changed after adsorbing Cu components and that the O3–Fe1–O1 structure was more susceptible to the adsorbates. The adsorption engines results show that Cu components could be spontaneously adsorbed onto the specularite (0 0 1) surface with adsorption energies of −0.76, −0.85, and −1.78 eV, corresponding to Cu2+, CuOH+, and Cu(OH)2, respectively. Therefore, the adsorption stability of the Cu species on the specularite surface increased in the order of Cu2+ < Cu(OH)+ < Cu(OH)2. Additionally, the adsorption sites for Cu species on the surface were different. Cu2+ interacted mainly with O atoms on the surface, forming Cu–O complexes, while Cu(OH)+ and Cu(OH)2 acted mainly through the O atom of –OH, interacting with Fe atoms to form Cu–O–Fe complexes. The formation of Cu–O and Cu–O–Fe complexes increased the adsorption sites for sodium oleate, with more hydrophobic species being generated to improve the floatability of specularite.

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Section: Computational Detailsmentioning

confidence: 99%

Section: The Effect Of Cu Species Adsorbed On the Structure Of The Specularite (0 0 1) Surfacementioning

confidence: 99%

Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

Huangfu

Zhang

et al. 2021

Minerals

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Facile synthesis and physical properties of magnesium dititanate nanoparticles for antibacterial applications

Elnobi,

Abuelwafa,

Abd El-sadek

et al. 2024

Indian J Phys

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The modified aqueous co-precipitation approach was used to successfully manufacture magnesium dititanate (MgTi2O5) nanoparticles. Thermogravimetric analysis/differential scanning calorimetry (TG/DSC) was used to clearly reveal the thermal stability. Moreover, pseudobrookite structure, and surface morphology of MgTi2O5 nanoparticles were determined using X-ray diffraction (XRD), transmission electron microscope (TEM), and Fourier-transform infrared (FT-IR), and scanning electron microscope (SEM) techniques, respectively. The average size of the crystallites calculated by Scherer approach was compared to Williamson-Hall and TEM images results. The optical band gap of MgTi2O5 nanoparticles was found to be 3.81 eV for direct transitions. The effect of temperature on the conductivity of DC electricity was tested between the rages 303–503 K. The data on antibacterial activity showed that MgTi2O5 nanoparticles were antimicrobial and stopped the test microorganisms from growing. These findings revealed that MgTi2O5 will be extensively promising in environmental pollution control and antibacterial research.

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Reaction induced Ni/MgTi2O5 interface promotes the resistance to sintering and oxidation in auto-thermal reforming of acetic acid

Chen,

Liao,

Ding

et al. 2024

Catalysis Today

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Interaction of salicylhydroxamic acid with the surface of MgTi2O5: a study combined DFT and experiment

Cited by 8 publications

References 24 publications

Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

Facile synthesis and physical properties of magnesium dititanate nanoparticles for antibacterial applications

Reaction induced Ni/MgTi2O5 interface promotes the resistance to sintering and oxidation in auto-thermal reforming of acetic acid

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