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Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS
Liu, H. Y.1,2; Fang, C. H.1; Fang, Y.1; Zhou, Y. Q.1; Ge, H. W.1; Zhu, F. Y.1; Sun, P. C.1,2; Miao, J. T.1,2
2016
Source PublicationJOURNAL OF MOLECULAR MODELING
Volume22Issue:1
SubtypeArticle
AbstractIn the present work, a detailed investigation of Ni(II) hydration in water solutions was carried out using density functional theory (DFT) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The hydrated characteristics of [Ni(H2O)(n)](2+) clusters, such as energy parameters, atomic charge distributions, and bond parameters, were explored using DFT with Becke's three-parameter exchange potential and the Lee-Yang-Parr correlation functional (B3LYP). DFT calculations indicated that the preferred structure of the first hydration shell of Ni(II) generally has a coordination number of six and is almost unaffected by the water molecules in the outer solvation shell, whereas the structure of the second solvation shell varies as the hydration proceeds. EXAFS measurements are reported for aqueous NiSO4 and Ni(NO3)(2) solutions and the Ni(NO3)(2)center dot 6H(2)O crystal. Analysis of the EXAFS spectra of these three systems using a multiparameter fitting procedure showed that, in each case, the first coordination shell consists of six water molecules with a Ni-O coordination distance of 2.04 angstrom, and that there is no Ni-S or Ni-N coordination in the first shell. There was no evidence of outer-shell SO42- or NO3- ions substituting inner-sphere water molecules in NiSO4 and Ni(NO3)(2). The characteristics of Ni(II) hydration obtained from DFT calculations agreed well with those obtained experimentally using EXAFS.
KeywordNickel Ion Coordination Number Hydration Shell Dft Exafs
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
WOS KeywordEFFECTIVE CORE POTENTIALS ; ABSORPTION FINE-STRUCTURE ; MOLECULAR CALCULATIONS ; COORDINATION ; BORATE ; IONS
Indexed BySCI
Language英语
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000369312100002
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Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/6292
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.Chinese Acad Sci, Inst Salt Lakes, Xining 810008, Qinghai, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Liu, H. Y.,Fang, C. H.,Fang, Y.,et al. Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS[J]. JOURNAL OF MOLECULAR MODELING,2016,22(1).
APA Liu, H. Y..,Fang, C. H..,Fang, Y..,Zhou, Y. Q..,Ge, H. W..,...&Miao, J. T..(2016).Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS.JOURNAL OF MOLECULAR MODELING,22(1).
MLA Liu, H. Y.,et al."Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS".JOURNAL OF MOLECULAR MODELING 22.1(2016).
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