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题名: On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations
作者: Feng, Gang1;  Hou, Gao-Lei1;  Xu, Hong-Guang1;  Zeng, Zhen1;  Zheng, Wei-Jun1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c4cp05698a
卷: 17, 期:8, 页:5624-5631
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The 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.
关键词[WOS]: AB-INITIO CALCULATIONS ;  CHLORIDE ION-PAIR ;  SODIUM-CHLORIDE ;  PHOTODISSOCIATION DYNAMICS ;  ATMOSPHERIC CHEMISTRY ;  DISSOLVING MECHANISM ;  SEA-SALT ;  CLUSTERS ;  HYDRATION ;  SOLVATION
语种: 英语
WOS记录号: WOS:000349697200015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145988
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
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.
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