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Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface
Li, K; Zhao, YL; Zhang, P; He, CH; Deng, J; Ding, SJ; Shi, WQ; Shi WQ(石伟群)
2016
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
EISSN1873-5584
Volume390Pages:412-421
SubtypeArticle
AbstractThe adsorption of iodine anions (iodide and iodate) on the sulfur terminated (001) chalcopyrite surface has been systematically investigated combining first-principles calculations based on density functional theory (DFT) with X-ray photoelectron spectroscopy (XPS) measurements. Based on the total energy calculations and geometric optimization, the thermodynamically preferred site was copper atom for iodide adsorption and iron atom for iodate adsorption, respectively. In the case of Cu site mode, the iodate underwent a dissociative adsorption, where one I-O bond of iodate ion was broken and the dissociative oxygen atom adsorbed on the adjacent sulphur site. Projected density of states (PDOS) analysis further clarified the interaction mechanism between active sites of chalcopyrite surface and adsorbates. In addition, full-range XPS spectra qualitatively revealed the presence of iodine on chalcopyrite surface. High resolution XPS spectra of the I 3d peaks after adsorption verified the chemical environment of iodine. The binding energies of 618.8 eV and 623.5 eV for I 3d(5/2) peaks unveiled that the adsorption of iodide and iodate ions on copper-iron sulfide minerals was the result of formation of low solubility metal iodides precipitate. Also two I 3d peaks with low intensity around 618 eV and 630 eV might be related to the inorganic reduction of iodate to iodide by reducing S2- ion of chalcopyrite. (C) 2016 Elsevier B.V. All rights reserved.
KeywordIodine anions Chalcopyrite Surface adsorption DFT calculations XPS
DOI10.1016/j.apsusc.2016.08.095
WOS KeywordINITIO MOLECULAR-DYNAMICS ; DENSITY-FUNCTIONAL THEORY ; AUGMENTED-WAVE METHOD ; ULTRASOFT PSEUDOPOTENTIALS ; URANYL ADSORPTION ; CUFES2 ; SORPTION ; OXIDATION ; MINERALS ; COPPER
Indexed BySCI ; ADS
Language英语
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000385900700052
ADS Bibcode2016ApSS..390..412L
ADS URLhttps://ui.adsabs.harvard.edu/abs/2016ApSS..390..412L
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2016ApSS..390..412L/citations
Citation statistics
Cited Times:12 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/260340
Collection中国科学院高能物理研究所
Affiliation中国科学院高能物理研究所
Recommended Citation
GB/T 7714
Li, K,Zhao, YL,Zhang, P,et al. Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface[J]. APPLIED SURFACE SCIENCE,2016,390:412-421.
APA Li, K.,Zhao, YL.,Zhang, P.,He, CH.,Deng, J.,...&石伟群.(2016).Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface.APPLIED SURFACE SCIENCE,390,412-421.
MLA Li, K,et al."Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface".APPLIED SURFACE SCIENCE 390(2016):412-421.
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