Building blocks and formation thermodynamics of alpha-Keggin-type [PW12O40](3-) anion
文献类型：期刊论文
| 作者 | Lang ZL ; Guan W ; Wu ZJ ; Yan LK ; Su ZM |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2012 |
| 卷号 | 999页码:66-73 |
| 关键词 | CRYOSPRAY MASS-SPECTROMETRY PHOTOELECTROCHEMICAL REACTIVITY POLYOXOMETALATE CLUSTERS GAS-PHASE ELECTROSPRAY APPROXIMATION CHEMISTRY CATALYSIS ENERGY DFT |
| ISSN号 | 2210-271x |
| 通讯作者 | guan w |
| 中文摘要 | the formation mechanism is a fundamental scientific issue for polyoxometalate chemistry. the structural characterization and the thermodynamic behavior of various possible intermediates in the formation of alpha-keggin-type [pw12o40](3-) anion in aqueous solution were analyzed by density functional method. based on two proposed mechanisms (order of reaction with heteroatom), thermodynamic analysis indicates that [hpo4](2-), [wo3(oh)](-), [w2o7](2-), [w3o10](2-), [w4o13](2-), [w5o16](2-), and [pw2o9](-) will be mainly involved in the polymerization processes of [pw12o40](3-) anion. the starting reaction from isodimer has been determined through transition state search for the initial steps. heteroatom has been introduced in the heterotrimer [pw2o9](-) at the second step which experiences almost the same barrier with isotrimer [w3o10](2-). from geometric topology and thermodynamics, the defect structures are more suitable for building blocks. (c) 2012 elsevier b.v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000311065600010 |
| 公开日期 | 2013-04-22 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/47873]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Lang ZL,Guan W,Wu ZJ,et al. Building blocks and formation thermodynamics of alpha-Keggin-type [PW12O40](3-) anion[J]. computational and theoretical chemistry,2012,999:66-73. |
| APA | Lang ZL,Guan W,Wu ZJ,Yan LK,&Su ZM.(2012).Building blocks and formation thermodynamics of alpha-Keggin-type [PW12O40](3-) anion.computational and theoretical chemistry,999,66-73. |
| MLA | Lang ZL,et al."Building blocks and formation thermodynamics of alpha-Keggin-type [PW12O40](3-) anion".computational and theoretical chemistry 999(2012):66-73. |
入库方式： OAI收割
来源：长春应用化学研究所
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