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煤中富尔维酸的有效提取和形成机制:实验和DFT研究

Na Li¹, Hang Ma², Guodong Wang²

¹School of Chemical Science and Engineering, Key Laboratory of Medicinal Chemistry for Natural Resource-Ministry of Education, National Demonstration Center for Experimental Chemistry and Chemical Engineering Education, Yunnan Key Laboratory of Carbon Neutrality and Green Low-carbon Technologies, Yunnan University, 2 North Cuihu Road, 650091, Kunming, Yunnan, China.

Journal of environmental management

|July 5, 2024

概括

这项研究优化了使用过氧化和氧化氧化的煤炭酸 (FA) 生产,实现了60.49%的产量. 该研究还通过先进的表征和理论计算探索了FA形成机制.

科学领域:

氧化化学氧化化学氧化化学
有机地化学有机地化学
材料科学是一种材料科学.

背景情况:

从煤炭中优化富尔维酸 (FA) 产量至关重要.
需要有效和环保的FA制备方法.
了解FA形成机制是非常重要的.

研究的目的:

开发一种高效和环保的方法来制备基于煤炭的FA.
为了研究在煤氧化过程中FA的形成机制.
为了最大限度地提高FA产量,优化反应条件.

主要方法:

用化预处理火,以去除金属离子.
使用过氧化 (H2O2) 和 (NaOH/KOH) 来氧化煤.
反应参数的优化:时间 (150分钟),温度 (50°C),以及H2O2与KOH的比率 (1:1).
使用FTIR,XPS和Py-GC/MS进行表征.
密度函数理论 (DFT) 对吉布斯自由能量的计算.

主要成果:

在优化条件下,可获得60.49%的以煤为基础的FA.
添加除泡剂减少了二氧化碳的产生.
鉴定结果显示,FA中极性功能组 (-COOH, -OH) 和O-CO结构增加.
DFT计算确定了自由基能量 (1.31.7 eV) 的关键要求.

结论:

优化的H2O2和氧化方法显著提高了基于煤的FA产量.
该研究阐明了FA形成途径,突出了极性功能群的作用.
这些发现为煤化和FA生产提供了理论支持.

关键词:

在 DFT 方面,它是最重要的.消泡剂是一种消泡剂.富尔维酸是一种富尔维酸.矿是一种矿.机制分析机制分析

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