Investigation of pyrite surface state by DFT and AFM

Xian, Yongjun; Nie, Qiang; Wen, Shuming; Liu, Jian; Deng, Jiushuai

doi:10.1007/s11771-015-2779-0

Cited by 13 publications

(4 citation statements)

References 20 publications

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“…At the same time, a significant decrease in the peak intensities at 162 and 163 eV and an increase in the peak intensities at 168 and 169 eV were observed in the S (2p) spectrum. This was consistent with the previous study [ 55 ]: the change of S (2p) promoted the regeneration of Fe (Ⅱ) by S as an electron source on the MPy surface, but under acidic conditions, S atoms in the MPy more easily reacted with O atoms in water to form sulfates, which existed in the MPy or were dissolved in solution [ 56 , 57 ].…”

Section: Resultssupporting

confidence: 92%

Heterogeneous Electro-Fenton-Catalyzed Degradation of Rhodamine B by Nano-Calcined Pyrite

Tan

Zhao

Chen

et al. 2023

IJERPH

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The use of natural pyrite as a catalyst for the treatment of recalcitrant organic wastewater by an electro-Fenton system (pyrite-EF) has recently received extensive attention. To improve the catalytic activity of natural pyrite (Py), magnetic pyrite (MPy), and pyrrhotite (Pyr), they were obtained by heat treatment, and the nanoparticles were obtained by ball milling. They were characterized by X-ray diffraction, X-ray electron spectroscopy, and scanning electron microscopy. The degradation performance of rhodamine B (Rhb) by heterogeneous catalysts was tested under the pyrite-EF system. The effects of optimal pH, catalyst concentration, and current density on mineralization rate and mineralization current efficiency were explored. The results showed that the heat treatment caused the phase transformation of pyrite and increased the relative content of ferrous ions. The catalytic performance was MPy > Py > Pyr, and the Rhb degradation process conformed to pseudo-first-order kinetics. Under the optimum conditions of 1 g L−1 MPy, an initial pH of five, and a current density of 30 mA cm−2, the degradation rate and TOC removal rate of Rhb wastewater reached 98.25% and 77.06%, respectively. After five cycles of recycling, the chemical activity of MPy was still higher than that of pretreated Py. The main contribution to Rhb degradation in the system was •OH radical, followed by SO4•−, and the possible catalytic mechanism of MPy catalyst in the pyrite-EF system was proposed.

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Section: Resultssupporting

confidence: 92%

Heterogeneous Electro-Fenton-Catalyzed Degradation of Rhodamine B by Nano-Calcined Pyrite

Tan

Zhao

Chen

et al. 2023

IJERPH

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“…Combining inductively coupled plasma atomic emission spectrometry (ICP-AES) and energy-dispersive X-ray analysis (EDS) analysis showed the pyrite contained: 44.984% of Fe, 52.111% of S, 1.287% of SiO 2 , 0.27% of Al, 0.24% of Ca, 0.09% of Ti, and 0.018% of Co. The X-ray diffraction spectrum (XRD) (Figure 1a) indicated that the pyrite sample was absolutely pure compared with the previous work [39]. Some pretreatment of pyrite samples was applied before carrying out the adsorption experiments.…”

Section: Methodsmentioning

confidence: 72%

Combined DFT and XPS Investigation of Cysteine Adsorption on the Pyrite (1 0 0) Surface

et al. 2018

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Abstract:The adsorption of cysteine on the pyrite (1 0 0) surface was evaluated by using first-principles-based density functional theory (DFT) and X-ray photoelectron spectroscopy (XPS) measurements. The frontier orbitals analyses indicate that the interaction of cysteine and pyrite mainly occurs between HOMO of cysteine and LUMO of pyrite. The adsorption energy calculation shows that the configuration of the -OH of -COOH adsorbed on the Fe site is the thermodynamically preferred adsorption configuration, and it is the strongest ionic bond according to the Mulliken bond populations. As for Fe site mode, the electrons are found transferred from cysteine to Fe of pyrite (1 0 0) surface, while there is little or no electron transfer for S site mode. Projected density of states (PDOS) is analyzed further in order to clarify the interaction mechanism between cysteine and the pyrite (1 0 0) surface. After that, the presence of cysteine adsorption on the pyrite (1 0 0) surface is indicated by the qualitative results of the XPS spectra. This study provides an alternative way to enhance the knowledge of microbe-mineral interactions and find a route to improve the rate of bioleaching.

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“…However, these peaks showed a considerable reduction in height, implying the decrease of crystallite size (58.9 nm), which was in consist with Diao et al 25 A higher decrease in (200) and (311) surfaces of nano-pyrite was observed, these two surfaces were found to be S-rich surfaces among the fresh surfaces exposed during crush and grind processes. 26 The S atoms tend to catch O atom from water molecular, and sulfate was released as oxidized products under acidic atmosphere. 27 With the continuous loss of S atom, the (200) and (311) planes, as S-rich sites, therefore showed severe erosion than other planes of nano-pyrite.…”

Section: Characterization Of Pyrite Nanoparticlesmentioning

confidence: 99%

Degradation of p-nitrophenol by nano-pyrite catalyzed Fenton reaction with enhanced peroxide utilization

et al. 2020

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Pyrite (FeS 2 ) catalyzed conversion of H 2 O 2 into oxidants is increasingly recognized as a promising Fentonlike process for treating recalcitrant contaminants. However, the underlying mechanism remains unclear, especially for nano-pyrite. The present study explored the potential of a nano-pyrite Fenton system for p-nitrophenol oxidation using high energy ball milled nano-pyrite. The enhancement in cOH production, with 3 times faster p-nitrophenol degradation than the conventional Fenton system, is ascribed to the reduction of pyrite size to the nanoscale, which alters the Fe 2+ regeneration pathway, favoring faster and very efficient production of cOH during H 2 O 2 decomposition. The amount of H 2 O 2 required was reduced due to the increased conversion efficiency of H 2 O 2 to cOH from 13.90% (conventional Fenton) to 67.55%, in which surface S 2 2À species served as an electron source. An interpretation of the degradation intermediates and mineralization pathway of p-nitrophenol was then made using gas chromatography-mass spectrometry. This study bridges the knowledge gap between p-nitrophenol removal and the nano-pyrite catalyzed oxidant generation process.

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Investigation of pyrite surface state by DFT and AFM

Cited by 13 publications

References 20 publications

Heterogeneous Electro-Fenton-Catalyzed Degradation of Rhodamine B by Nano-Calcined Pyrite

Heterogeneous Electro-Fenton-Catalyzed Degradation of Rhodamine B by Nano-Calcined Pyrite

Combined DFT and XPS Investigation of Cysteine Adsorption on the Pyrite (1 0 0) Surface

Degradation of p-nitrophenol by nano-pyrite catalyzed Fenton reaction with enhanced peroxide utilization

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