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 | |
刊名 | MOLECULAR SIMULATION |
2017 | |
卷号 | 43期号:12页码:926-934 |
关键词 | Sodalites Alkali And Alkali-earth Metal Ions Electronic Structures Novalent Interaction Analysis Density Functional Theory |
ISSN号 | 0892-7022 |
DOI | 10.1080/08927022.2017.1305494 |
文献子类 | Article |
英文摘要 | 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. |
WOS关键词 | Hydrosodalite ; Zeolite |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
WOS记录号 | WOS:000401468600005 |
资助机构 | National Program on Key Basic Research Project 973 Program(2013CB632605) ; National Natural Science Foundation of China NSFC(51304184) |
内容类型 | 期刊论文 |
源URL | [http://ir.ipe.ac.cn/handle/122111/22536] |
专题 | 过程工程研究所_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 |
推荐引用方式 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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