Combined DFT and XPS investigation of enhanced adsorption of sulfide species onto cerussite by surface modification with chloride

Feng, Qicheng; Wen, Shuming; Deng, Jiushuai; Zhao, Wenjuan

doi:10.1016/j.apsusc.2017.07.017

Cited by 120 publications

(33 citation statements)

References 28 publications

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“…With the purpose of focusing on the most relevant frequencies from the experimental point of view, the normal modes were selected taking into account the most relative intense transitions for the free molecule and the feasibility of their classification according to the standard bands for organic compounds . This discrimination based on the intensity of vibrational frequencies was performed considering the results provided by the Gaussian 03 code . The results of VASP vibrational frequencies obtained for free neutral dopamine have been compiled in the second column of Table .…”

Section: Resultsmentioning

confidence: 99%

“…The understanding of physical and chemical properties involved in such process has benefited from theoretical chemistry. This was largely evident from the advent of density functional theory (DFT) methods, which permits to study molecules binding on metallic, covalent and ionic solid surfaces with the same tool. So far, the study of biomolecules adsorption on noble metal surfaces has focused on the anchoring of nucleobases, aminoacids, and short and very long peptides in connection with DNA fragments identification and the formation of self‐assembled molecular overlayers.…”

Section: Introductionmentioning

confidence: 99%

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Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism

Fernández

Meier

Castellani

2018

Int J of Quantum Chemistry

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Biomolecules nondissociative adsorption on noble metals is a key process in metallic biosensors implying several questions related to the stability and orientation of such molecules. Here, the neurotransmitter dopamine (DA) adsorption on silver surface is investigated in the context of density functional theory (DFT). Two different dopamine isomers, the neutral (NDA) and zwitterionic (ZDA) species, and two different silver surfaces, Ag (110) and Ag(111), were considered. NDA shows relatively large binding energies, compared to previously studied π‐π bonded systems. ZDA adsorbs even much more strongly although this species is less stable than NDA in vacuum. To elucidate the nature of the interaction between adsorbate and substrate, an electronic structure analysis was performed. Adsorbed NDA species suffers the loss of electronic charge, accompanied by a downshift of its molecular levels and the appearance of an attractive interaction of coulombic nature between adsorbate and substrate. The significant ZDA binding can be related to larger electron transfer and coupling between ZDA and Ag orbitals. Moreover, for both species, an important contribution of attractive noncovalent interactions of different degrees can be observed. The Ag substrate produces several modifications on NDA and ZDA vibrational frequencies. Noticeably relevant are the large red/blue shifts undergone by the N‐H/O‐H stretching bands of zwitterionic species, of up to −670/+430 cm−1.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism

Fernández

Meier

Castellani

2018

Int J of Quantum Chemistry

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“…Ore tailings are the solid wastes produced by flotation [10][11][12], gravity concentration [13], and other separation of minerals [14]. Economic developments have greatly increased the demand for mineral products, as well as the scale of mining development [15,16].…”

Section: Introductionmentioning

confidence: 99%

Preparation of Portland Cement with Gold Ore Tailings

Wang

Yao

Zhu

et al. 2019

Advances in Materials Science and Engineering

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e disposal of gold ore tailings (GTs) has been a very difficult problem for a long time. us, this study explored a new approach to the management of GTs by preparing Portland cement. Physical properties, reaction mechanisms, and hydration product types of cement prepared with GTs (C-GTs) and ordinary Portland cement (C-SS) were compared. X-ray diffraction (XRD), thermogravimetric (TG), and scanning electron microscope energy-dispersive spectroscopy (SEM-EDS) analysis techniques were used to study the mineralogical phases of the clinker and raw materials, hydration product types, and microtopography. e consistency, setting time, flexural strength and compressive strength values of the cement samples (C-GTs and C-SS), and burnability of the raw materials were also studied. e burnability analysis indicated that GTs provided a higher reactivity. e XRD results showed that the clinker phases of the C-GTs were C 3 S, C 2 S, C 3 A, and C 4 AF. e XRD, TG, and SEM-EDS results showed that the hydration products were flaky calcium hydroxide, rod-shaped ettringite, and granular C-S-H gels. Its compressive strength and flexural strength were, respectively, 30.4 MPa and 6.1 MPa at the curing age of 3 days and 59.1 MPa and 9.8 MPa at the curing age of 28 days, which were slightly higher than those of the C-SS. Furthermore, the results showed that the consistency, initial setting time, and final setting time for the two kinds of cement were similar, which further suggested that GTs could be used to prepare Portland cement.

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“…It is not a new topic that different surface properties lead to significant differences in flotation behaviors. The investigations about surface structure and properties of sulfide and oxide minerals are not rare, and corresponding papers include ultraviolet photoelectron spectroscopy (UPS) [3,4], Raman spectroscopy [5], scanning tunneling microscopy (STM) [3,6], time of flight secondary ion mass spectrometry, (ToF-SIMS) [6,7], x-ray photoelectron spectroscopy (XPS) [8][9][10][11], DFT studies [8,9,[12][13][14], etc. Recently, reports with density functional theory method (DFT) triggered intense research in this area.…”

Section: Introductionmentioning

confidence: 99%

“…Cong Han et al found that the O atom on the hemimorphite (110) surface exhibits stronger ability on impeding the collector bond with the Zn atoms than that on the smithsonite (101) surface [13]. The research by Feng et al showed that the active sites on the cerussite (110) surface are Pb atoms, which mainly contribute by the Pb 6p orbital [9]. However, a comprehensive research about the different structure and electronic properties of sulfide and oxide minerals surfaces has not been conducted.…”

Section: Introductionmentioning

confidence: 99%

Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective

Cui

Zhang²,

Chen

et al. 2019

Minerals

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First-principle calculations were used to investigate the surface structure and electronic properties of sulfide (pyrite, galena, and sphalerite) and oxide minerals (hematite, cerussite, and smithsonite). Surface relaxation and Femi energy, as well as projected DOS, are considered. Results show that the surface atoms of the sulfide minerals are more susceptible and more easily affected by the fracture bonds. The sulfide surfaces possess higher chemical potential than the corresponding oxide surfaces, and are more likely to be electron donors in reactions. The S 3p states are the mainly contributing states in the sulfide surface, while that in the oxide surface are O 2p states. The bonds of the sulfide surface have more covalent features and that of the oxide surface are ionic interactions. The O-M (M represents Fe, Pb or Zn) bonds are more stable, as the DOS of the oxide surfaces distribute in the lower energy range.

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Combined DFT and XPS investigation of enhanced adsorption of sulfide species onto cerussite by surface modification with chloride

Cited by 120 publications

References 28 publications

Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism

Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism

Preparation of Portland Cement with Gold Ore Tailings

Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective

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