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On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations
Feng, Gang; Hou, Gao-Lei; Xu, Hong-Guang; Zeng, Zhen; Zheng, Wei-Jun
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c4cp05698a
Volume17Issue:8Pages:5624-5631
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordAB-INITIO CALCULATIONS ; CHLORIDE ION-PAIR ; SODIUM-CHLORIDE ; PHOTODISSOCIATION DYNAMICS ; ATMOSPHERIC CHEMISTRY ; DISSOLVING MECHANISM ; SEA-SALT ; CLUSTERS ; HYDRATION ; SOLVATION
AbstractThe initial dissolution steps of lithium sulfate (Li2SO4) in water were investigated by performing anion photoelectron spectroscopy and density functional theory calculations on the Li2SO4(H2O)(n) -(n = 0-5) clusters. The plausible structures of these clusters and the corresponding neutral clusters were obtained using LC-omega PBE/6-311++G(d, p) calculations by comparing the experimental and theoretical vertical electron detachment energies. Two types of structures for bare Li2SO4-/0 were found: a turtle-shaped structure and a propeller-shaped structure. For Li2SO4(H2O)(n) cluster anions with n = 1-3, two kinds of isomers derived from the turtle-shaped and propeller-shaped structures of bare Li2SO4- were identified. For n = 4-5, these two kinds of isomers present similar structural and energetic features and thus are not distinguishable. For the anionic clusters the water molecules prefer to firstly interact with one Li atom until fully coordinating it. While for the neutral clusters, the water molecules interact with the two Li atoms alternately, therefore, showing a pairwise solvation behavior. The Li-S distance increases smoothly upon addition of water molecules one by one. Addition of five water molecules to Li2SO4 cannot induce the dissociation of one Li+ ion because the water molecules are shared by two Li+ ions.
Language英语
WOS IDWOS:000349697200015
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145988
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Feng, Gang,Hou, Gao-Lei,Xu, Hong-Guang,et al. On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(8):5624-5631.
APA Feng, Gang,Hou, Gao-Lei,Xu, Hong-Guang,Zeng, Zhen,&Zheng, Wei-Jun.(2015).On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(8),5624-5631.
MLA Feng, Gang,et al."On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.8(2015):5624-5631.
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