Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach
文献类型：会议论文
| 作者 | Sun, Y.2; Hu, J.2; Jin, H.3; Yang, G.1; He, J.2 |
| 出版日期 | 2021-10-25 |
| 会议日期 | August 16, 2021 - August 19, 2021 |
| 关键词 | Density functional theory - Calcium compounds - Methanol - Fatty acids - Sulfur compounds - Catalysts |
| 卷号 | 2047 |
| 期号 | 1 |
| DOI | 10.1088/1742-6596/2047/1/012016 |
| 英文摘要 | This paper reports the molecular simulation of catalytic adsorption of the model compounds (simulated fatty acid and methanol) via the density functional theory (DFT) approach. The catalyst was prepared from an improved clean wet process using phosphorous rock as the raw materials. The adsorptions of the model compounds on the catalyst were simulated. The associated energies during adsorption were calculated. The proposed the detailed simulation offers great details of molecular adsorptions of the model compounds on the created crystallite lattice surface during adsorption. 漏 2021 Institute of Physics Publishing. All rights reserved. |
| 项目编号 | Authors would like to appreciate the financial support from the following: UNNC FoSE New Researchers Grant 2020 (I01210100011), UNNC FoSE conference grant 2021, National Key R&D Program of China (2018YFC1903500), Faculty of Science and Engineering Conference Grant (UNNC), Faculty Inspiration Grant of University of Nottingham (FIG2019), Qianjiang Talent Scheme (QJD1803014). The critical comments in significantly improving the quality of the manuscript from anonymous reviewers are highly appreciated. |
| 会议录 | Journal of Physics: Conference Series
 ; 4th International Conference on Material Strength and Applied Mechanics, MSAM 2021
|
| 会议录出版者 | IOP Publishing Ltd |
| 学科主题 | Adsorption |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/59635]  |
| 作者单位 | 1.National Engineering Laboratory of Cleaner Hydrometallurgical Production Technology, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 2.Department of Chemical and Environmental Engineering, University of Nottingham Ningbo China, Ningbo; 315100, China 3.School of Computer Science, University of Nottingham Ningbo China, Ningbo; 315100, China |
| 推荐引用方式 GB/T 7714 | Sun, Y.,Hu, J.,Jin, H.,et al. Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach[C]. 见:. August 16, 2021 - August 19, 2021. |
入库方式： OAI收割
来源：过程工程研究所
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