Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates
Hou, Xin-Juan1,2; Li, Huiquan1,2; He, Peng1; Li, Shaopeng1
2017
发表期刊MOLECULAR SIMULATION
ISSN0892-7022
卷号43期号:12页码:926-934
摘要The effects of different alkali and alkali-earth metal ions on the electronic structures and properties of sodalite M-n[AlSiO4](6) (M-SOD) and their hydrates M-n[AlSiO4](6)8H(2)O (M=Li, Na, K, n=6; M=Ca, n=3) were studied using density functional theory method. Theoretical calculations predicted that the Al-O-Si bond angle and cation-framework oxide distance in sodalites with alkali metal cations are correlated with cell volumes. The reduced bandwidths in M-SOD (M=Li, Na and K) show that the inter-atomic orbital overlap in sodalites is weaker than those in the hydrate phases. Frontier molecular orbital analysis indicated that oxygen atoms in the frameworks and most metal ions of SOD and their corresponding hydrates exhibit high reactivity. The interactions existing in sodalites and hydrates were qualitative described. The calculated combination energies of metal ions with framework of sodalites are in the order of K+< Na+< Li+< Ca2+. This finding confirms the experimental observation for ion exchange.
关键词Sodalites Alkali And Alkali-earth Metal Ions Electronic Structures Novalent Interaction Analysis Density Functional Theory
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1080/08927022.2017.1305494
收录类别SCI
语种英语
关键词[WOS]HYDROSODALITE ; ZEOLITE
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
项目资助者National Program on Key Basic Research Project 973 Program(2013CB632605) ; National Natural Science Foundation of China NSFC(51304184)
WOS记录号WOS:000401468600005
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22536
专题湿法冶金清洁生产技术国家工程实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing, Peoples R China
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Hou, Xin-Juan,Li, Huiquan,He, Peng,et al. Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates[J]. MOLECULAR SIMULATION,2017,43(12):926-934.
APA Hou, Xin-Juan,Li, Huiquan,He, Peng,&Li, Shaopeng.(2017).Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates.MOLECULAR SIMULATION,43(12),926-934.
MLA Hou, Xin-Juan,et al."Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates".MOLECULAR SIMULATION 43.12(2017):926-934.
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