Density functional theory study of α-Bromolauric acid adsorption on the α-quartz (1 0 1) surface

Zhu, Yimin; Luo, Binbin; Sun, Chunbao; Liu, Jie; Sun, Haitao; Li, Yanjun; Han, Yuexin

doi:10.1016/j.mineng.2016.03.007

Cited by 64 publications

(32 citation statements)

References 39 publications

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“…As shown in Figure 5a, the measured isoelectric point (IEP) of pure cassiterite surfaces was 3.8; this value was similar to the results reported in the literature [24,35]. Cassiterite surfaces were positively charged when pH < 3.8, and when the pH value exceeded 3.8, the surface charge values turned negative.…”

Section: Zeta Potential Measurements and Solution Chemistry Analysissupporting

confidence: 87%

“…Mulliken population analysis is a useful tool to explore the electron transfer during a chemical reaction [24]. The Mulliken populations of Sn3 and O3 atoms before and after the adsorption are listed in Table 5; negative charge values indicate the atom obtained electrons from others.…”

Section: Bonding Mechanism Between Spa and The Cassiterite (110) Surfacementioning

confidence: 99%

“…Fortunately, the molecular modeling technique, including density functional theory (DFT) calculations and molecular dynamics (MD) simulations, can provide an in situ way to study the adsorption of collectors on mineral surfaces at an atomic scale. Used in mineral processing, the DFT method is capable of calculating the changes of energies and charges involved in the adsorption process [24], and the MD method can predict the adsorption configurations and the possible interactions of collectors on mineral surfaces in an aqueous phase [25]. Numerous researchers have successfully investigated the stability of different SnO 2 surfaces [26], the surface thermodynamic properties of SnO 2 [27], the energetics and structure characteristics of SnO 2 surfaces [28], the interaction of Sb(III) and Sb(V) ions on SnO 2 (110) and (001) surfaces [29] and the uptake of H 2 O molecules by cassiterite surfaces using the DFT method [30], as well as the static properties of the cassiterite-water interface using the MD method [31].…”

Section: Introductionmentioning

confidence: 99%

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In Situ Investigation of the Adsorption of Styrene Phosphonic Acid on Cassiterite (110) Surface by Molecular Modeling

Gong¹,

Han²,

Liu³

et al. 2017

Minerals

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Abstract:The flotation, adsorption and bonding mechanisms of styrene phosphonic acid (SPA) to cassiterite were studied using microflotation tests, zeta potential measurements, solution chemistry analysis and density functional theory (DFT) calculations in this paper. Flotation results demonstrated SPA was an excellent collector for cassiterite which could recover over 85% cassiterite particles with the pH range 4.3-6.06 and 40 mg/L SPA. Zeta potential measurements and solution chemistry analysis revealed the adsorption of SPA was mainly contributed by the chemisorption of the monoanions on cassiterite surfaces. Frontier molecular orbital theory analysis and adsorption energy calculation results proved the monoanion of SPA was able to replace the OH − on cassiterite surfaces. The adsorption structure optimization results confirmed the binuclear complex was the most favorable adsorption configuration of SPA on cassiterite (110) surface. Mulliken population calculations and density of states analysis indicated during the bonding process the Sn3 atom lost electrons to O3 atom, and the bonding interaction between O3 and Sn3 atoms was mainly from the contribution of the 2p orbital of O3 atom and the 5s and 5p orbitals of Sn3 atom.

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Section: Zeta Potential Measurements and Solution Chemistry Analysissupporting

confidence: 87%

Section: Bonding Mechanism Between Spa and The Cassiterite (110) Surfacementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

In Situ Investigation of the Adsorption of Styrene Phosphonic Acid on Cassiterite (110) Surface by Molecular Modeling

Gong¹,

Han²,

Liu³

et al. 2017

Minerals

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“…As mentioned in the literature [16], surface energy is a function of the number of the atoms in the slab and the vacuum depth. Thus, surface energy convergence tests were performed as a function of the surface slab thickness and the vacuum depth to obtain accurate cassiterite surface slabs.…”

Section: Calculation Of the Surface Energymentioning

confidence: 99%

“…Rai et al [15] have studied the interaction of various jadeite and spodumene cleavage planes with sodium oleate using a molecular dynamics (MD) simulation. Zhu et al [16] have employed first-principles calculations to further investigate the adsorption of a novel collector, α-Bromolauric acid, on a quartz surface. Xu et al [17] have employed an MD simulation to examine the adsorption of sodium oleate on spodumene anisotropic surface planes.…”

Section: Introductionmentioning

confidence: 99%

New Insights into the Adsorption of Oleate on Cassiterite: A DFT Study

et al. 2017

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Abstract:A new understanding of the adsorption mechanism of oleate on cassiterite surfaces is presented by density functional theory (DFT) calculations. Various convergence tests were conducted to optimize the parameter settings for the rational simulation of cassiterite bulk unit cell and surface slabs. The calculated surface energies of four low-index cassiterite cleavage planes form an increasing sequence of (110) < (100) < (101) < (001), demonstrating (110) is the most thermodynamically stable surface of cassiterite. The interaction strengths of the oleate ion (OL − ), OH − , and H 2 O on the SnO 2 (110) face are in the order of H 2 O < OH − < OL − , which reveals that the OL − is able to replace the adsorbed H 2 O and OH − on the mineral surfaces. Mulliken population calculations and electron density difference analysis show that electrons transfer from the Sn atoms on the cassiterite (110) surface to the O atoms offered by carboxyl groups of oleate during the interaction. The populations of newly formed O1-Sn1 and O2-Sn2 bonds are 0.30 and 0.29, respectively, indicating that these two bonds are of a very low covalency. Density of states analysis reveals that the formation of an O1-Sn1 bond mainly results from the 5s and 5p orbitals of the Sn1 atom and the 2p orbital of the O1 atom.

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Flotation and adsorption of quartz with the new collector butane-3-heptyloxy-1,2-diamine

Cheng

Zhu

et al. 2018

Miner Petrol

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Density functional theory study of α-Bromolauric acid adsorption on the α-quartz (1 0 1) surface

Cited by 64 publications

References 39 publications

In Situ Investigation of the Adsorption of Styrene Phosphonic Acid on Cassiterite (110) Surface by Molecular Modeling

In Situ Investigation of the Adsorption of Styrene Phosphonic Acid on Cassiterite (110) Surface by Molecular Modeling

New Insights into the Adsorption of Oleate on Cassiterite: A DFT Study

Flotation and adsorption of quartz with the new collector butane-3-heptyloxy-1,2-diamine

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