Reaction mechanism of antioxidant inhibition of hydroxyl radical in coal oxidation

被引：2

作者：

Shu P. ^{[1
,2
]}

Zhang Y. ^{[2
,3
,4
]}

Deng J. ^{[2
,3
]}

Zhai F. ^{[2
,3
]}

Duan Z. ^{[2
,3
]}

机构：

[1] College Of New Energy, Longdong University, Qingyang

[2] College of Safety Science and Engineering, Xi’an University of Science and Technology, Xi’an

[3] Shaanxi Key Laboratory of Prevention and Control of Coal Fire, Xi’an University of Science and Technology, Shaanxi, Xi’an

[4] Key Laboratory of Coal Resources Exploration and Comprehensive Utilization, Ministry of Land and Resources, Xi’an

来源：

Environmental Science and Pollution Research | 2024年 / 31卷 / 30期

基金：

中国国家自然科学基金;

关键词：

Antioxidant; Coal spontaneous combustion; Hydroxyl radical; Quantum chemistry; Reaction process;

D O I：

10.1007/s11356-024-33501-9

中图分类号：

学科分类号：

摘要：

To solve the problem of unclear targeted inhibition of key free radicals by antioxidants, this paper took the hydroxyl radical with the highest oxidation activity of coal as the inhibition target and selected five antioxidants such as ethylene diamine tetraacetic acid, tea polyphenol, citric acid, vitamin C, and proanthocyanidins. Based on the theory of quantum chemistry, the characteristics and oxidation pathway of antioxidants inhibiting coal oxidation of hydroxyl radical were analyzed. Analyze the influence characteristics of antioxidants on the evolution of free radicals in coal through an electron paramagnetic resonance experiment (ESR). The results showed that the electron density of antioxidants was mainly distributed in the functional groups of carboxyl and hydroxyl, which played a key inhibitory role, and the vicinity of carboxyl and hydroxyl and other functional groups was positive potential, which was the active site of inhibiting hydroxyl radical. The order of inhibitory capacity of the five antioxidants was determined as GTP > PC > EDTA > CA > VC. It is concluded that the energy barrier of hydroxyl radical inhibition by citric acid is much lower than that of EDTA. For the hydrogen extraction reaction, VC inhibited the hydroxyl radical pathway with a higher energy barrier than the other three antioxidants. The mechanism of five antioxidants inhibiting •OH reaction was comprehensively analyzed. It was found that tea polyphenols have more active sites that can react with •OH to quench it, so the inhibition of tea polyphenols should be the most significant. When antioxidants inhibit coal spontaneous combustion, the type, complexity, concentration, and linewidth of free radicals in coal molecules are lower than those in raw coal, with GTP antioxidants having the best inhibitory effect. The research results have important theoretical and practical significance for revealing the mechanism of coal spontaneous combustion inhibition and developing directional coal spontaneous combustion inhibition technology. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024.

引用

页码：43351 / 43368

页数：17

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