Ion association in lithium metaborate solution a Raman and ab initio insight

doi:10.1080/00319104.2016.1183003

ISL OpenIR > 盐湖资源与化学实验室

	Ion association in lithium metaborate solution a Raman and ab initio insight
	Zhu, Fayan; Zhou, Yongquan; Fang, Chunhui; Fang, Yan; Ge, Haiwen; Liu, Hongyan
第一作者	Zhu, Fayan
	2017
发表期刊	PHYSICS AND CHEMISTRY OF LIQUIDS
ISSN	0031-9104
卷号	55 期号:2 页码:186-195
摘要	Ion association and hydration clusters in aqueous lithium borate solution are extremely important to understand some extraordinary properties of lithium borates. In the present work, polyborate distribution in aqueous LiBO2 solution was investigated through Raman and thermodynamics equilibrium analysis. Geometry and stability of hydrated clusters LiB(OH)(4)(H2O)(n) up to n=8 were calculated at the B3LYP/aug-cc-pVDZ level. Three different types of ion association, namely, contact ion pairs (CIP), solvent-shared ion pairs (SIP) and solvent separated ion pairs (SSIP) were obtained; characteristics of all of these stable configurations were determined, and the most stable hydrated clusters were chosen. Then the mechanisms of ion aggregation and crystal nuclei formation in the LiB(OH)(4) solution were proposed. The tight four-hydrated sphere of Li+ makes it difficult for the dehydrated form of its first hydration sphere to from a CIP, which is the passible reason that lithium borate always has a large super-saturation degree.
DOI	10.1080/00319104.2016.1183003
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/34524
专题	盐湖资源与化学实验室
推荐引用方式 GB/T 7714	Zhu, Fayan,Zhou, Yongquan,Fang, Chunhui,et al. Ion association in lithium metaborate solution a Raman and ab initio insight[J]. PHYSICS AND CHEMISTRY OF LIQUIDS,2017,55(2):186-195.
APA	Zhu, Fayan,Zhou, Yongquan,Fang, Chunhui,Fang, Yan,Ge, Haiwen,&Liu, Hongyan.(2017).Ion association in lithium metaborate solution a Raman and ab initio insight.PHYSICS AND CHEMISTRY OF LIQUIDS,55(2),186-195.
MLA	Zhu, Fayan,et al."Ion association in lithium metaborate solution a Raman and ab initio insight".PHYSICS AND CHEMISTRY OF LIQUIDS 55.2(2017):186-195.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Ion association in l（3385KB）	期刊论文	出版稿	开放获取	CC BY-NC-SA	浏览请求全文