| Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling | |
Sun C(孙岑)1,2 ; Wei XL(魏小林)1,2; Kang RN(康润宁)1,2; Bin F(宾峰)1,2; Li S(李森)1
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| Corresponding Author | Wei, Xiaolin([email protected]) |
| Source Publication | FUEL
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| 2021-12-01 | |
| Volume | 305Pages:12 |
| ISSN | 0016-2361 |
| Abstract | Detailed intrinsic sodium occurrence for future research on migration, release, and catalyst effect behavior of sodium is necessary. Complementary characterizations, such as C-13 CP/MAS NMR, FT-IR, Na-23 CP/MAS NMR, XPS, elemental composition analysis, and sequential extraction experiments, were employed to elucidate the actual compound form of sodium as well as Zhundong coal's structural features. Thus, a molecular occurrence model of sodium in Zhundong coal was constructed based on its structural characteristics via computational chemistry. The occurrence model of alkali metals in Zhundong coal, including their compound form, relative content, and distribution properties, was investigated at the microstructural level. Preliminary results show that the amorphous cell formula of Zhundong coal is (C2080H980O380N30S10Na) n. Organic oxygen in Zhundong coal was 67.7% hydroxyl (ethoxy), 15.5% carbonyl, and the remaining 16.8% was attributed to carboxyl. Combined with the Na-23 CP/MAS NMR and sequential extraction experiment, organic sodium accounts for 18.01% of the total. Most inorganic sodium (81.99%) is present as hydrated sodium ion (75.08%), while a small part is present as NaCl crystal phase (3.34%) insoluble-sodium account for 3.57%. Calculated C-13 NMR, FT-IR, and Na-23 NMR spectra of the proposed model agree well with the experimental spectra suggesting that the molecular occurrence model of sodium in Zhundong coal is a particularly convincing model at the approximate condition of statistical average. The highest negative electrostatic potential area is near the carboxyl group and may be attributed to organic sodium absorption sites; the hydroxy or phenoxy group nearby may form additional coordination bonds to sodium, indicating the reflection of the complexity of the Na chemical environment as concluded from Na-23 CP/MAS NMR. |
| Keyword | Alkali metal occurrence model Zhundong coal Molecular model DFT NMR |
| DOI | 10.1016/j.fuel.2021.121491 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000701850600001 |
| WOS Keyword | SOLID-STATE C-13 ; DENSITY FUNCTIONALS ; PYROLYSIS ; BEHAVIOR ; THERMOCHEMISTRY ; ALKALI ; SCALE |
| WOS Research Area | Energy & Fuels ; Engineering |
| WOS Subject | Energy & Fuels ; Engineering, Chemical |
| Funding Project | Natural Science Foundation of China[51736010] |
| Funding Organization | Natural Science Foundation of China |
| Classification | 一类 |
| Ranking | 1 |
| Contributor | Wei, Xiaolin |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/87481 |
| Collection | 高温气体动力学国家重点实验室 |
| Affiliation | 1.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Kinet, Beijing 100190, Peoples R China; 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China |
| Recommended Citation GB/T 7714 | Sun C,Wei XL,Kang RN,et al. Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling[J]. FUEL,2021,305:12.Rp_Au:Wei, Xiaolin |
| APA | 孙岑,魏小林,康润宁,宾峰,&李森.(2021).Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling.FUEL,305,12. |
| MLA | 孙岑,et al."Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling".FUEL 305(2021):12. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| Jp2021F390.pdf（9737KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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