Theoretical elucidation of acetylating glycerol with acetic acid and acetic anhydride
文献类型：期刊论文
| 作者 | Liao, Xiaoyuan1,2; Zhu, Yulei1,3; Wang, Sheng-Guang1,3; Chen, Hongmei1,2; Li, Yongwang1,3 |
| 刊名 | Applied catalysis b-environmental
 |
| 出版日期 | 2010-02-01 |
| 卷号 | 94期号:1-2页码:64-70 |
| 关键词 | Glycerol Esterification Theoretical study Acetic acid Isomers |
| ISSN号 | 0926-3373 |
| DOI | 10.1016/j.apcatb.2009.10.021 |
| 通讯作者 | Zhu, yulei(zhuyulei@sxicc.ac.cn) |
| 英文摘要 | Density functional theory calculations on level of b3lyp functional and 6-31 g** basis set are carried out on glycerol esterification reactions. the most stable structures of the reactants, intermediates and products are located by considering a large amount of conformers. the thermodynamics is discussed in terms of the calculated reaction gibbs free energy. the glycerol esterification with acetic acid is found to be thermodynamically resisted, while its esterification with acetic anhydride is preferable with significantly exothermal property. this agrees well with experiments. the proposed process art has been experimentally and theoretically proved to be with low production costs and high head product selectivity. (c) 2009 elsevier b.v. all rights reserved. |
| WOS关键词 | GAS ; ESTERIFICATION ; ZEOLITE ; SILICA ; FUEL |
| WOS研究方向 | Chemistry ; Engineering |
| WOS类目 | Chemistry, Physical ; Engineering, Environmental ; Engineering, Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000274870000008 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2412590 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zhu, Yulei |
| 作者单位 | 1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China 3.Synfuels China Co Ltd, Taiyuan 030001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liao, Xiaoyuan,Zhu, Yulei,Wang, Sheng-Guang,et al. Theoretical elucidation of acetylating glycerol with acetic acid and acetic anhydride[J]. Applied catalysis b-environmental,2010,94(1-2):64-70. |
| APA | Liao, Xiaoyuan,Zhu, Yulei,Wang, Sheng-Guang,Chen, Hongmei,&Li, Yongwang.(2010).Theoretical elucidation of acetylating glycerol with acetic acid and acetic anhydride.Applied catalysis b-environmental,94(1-2),64-70. |
| MLA | Liao, Xiaoyuan,et al."Theoretical elucidation of acetylating glycerol with acetic acid and acetic anhydride".Applied catalysis b-environmental 94.1-2(2010):64-70. |
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来源：中国科学院大学
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