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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
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume43Issue:12Pages:926-934
Abstract

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.

KeywordSodalites Alkali And Alkali-earth Metal Ions Electronic Structures Novalent Interaction Analysis Density Functional Theory
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1080/08927022.2017.1305494
Indexed BySCI
Language英语
WOS KeywordHydrosodalite ; Zeolite
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Program on Key Basic Research Project 973 Program(2013CB632605) ; National Natural Science Foundation of China NSFC(51304184)
WOS IDWOS:000401468600005
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/22536
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.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
Recommended Citation
GB/T 7714
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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