Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface

doi:10.1016/j.apsusc.2016.08.095

	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)
刊名	APPLIED SURFACE SCIENCE
	2016
卷号	390 页码:412-421
关键词	Iodine anions Chalcopyrite Surface adsorption DFT calculations XPS
DOI	10.1016/j.apsusc.2016.08.095
文献子类	期刊论文
英文摘要	The 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.
WOS关键词	INITIO MOLECULAR-DYNAMICS ; DENSITY-FUNCTIONAL THEORY ; AUGMENTED-WAVE METHOD ; ULTRASOFT PSEUDOPOTENTIALS ; URANYL ADSORPTION ; CUFES2 ; SORPTION ; OXIDATION ; MINERALS ; COPPER
语种	英语
WOS记录号	WOS:000385900700052
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/260340]
专题	中国科学院高能物理研究所
作者单位	中国科学院高能物理研究所
推荐引用方式 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.