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低氧环境下煤自燃的CO₂钝化作用及官能团演化.

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Title: 低氧环境下煤自燃的CO₂钝化作用及官能团演化.
Alternate Title: CO₂ passivation and functional group evolution in coal spontaneous combustion under low oxygen environment.
Authors: 刘伟1 liuwei7230@cumtb.edu.cn, 周禹军1 zhouyj1306@163.com, 卢亢亢1, 孔昊1, 李天男1
Source: Coal Science & Technology (0253-2336). Feb2026, Vol. 54 Issue 2, p313-323. 11p.
Subject Terms: *Passivity (Chemistry), *Functional groups, *Atmospheric oxygen, *Fourier transform infrared spectroscopy, *Density functional theory, *Oxidation, *Coal combustion, *Bituminous coal
Abstract (English): To investigate the dynamic evolution of functional groups during coal spontaneous combustion under varying CO₂ concentrations and elucidate the chemical passivation mechanism of CO₂ on coal oxidation, this study selected a type I bituminous coal prone to spontaneous combustion from Liangdu Mine. Temperature-programmed oxidation experiments were conducted to compare the oxidative heat release characteristics of coal samples under four oxygen concentrations (5%, 10%, 15%, and 20%), determining the critical oxygen concentration for observing CO₂ passivation effects. Fourier transform infrared spectroscopy was applied to quantitatively analyze variations in major coal functional groups during temperature elevation under different CO₂ environments. Pearson correlation analysis was employed to investigate competitive and synergistic relationships among functional groups during low-temperature coal oxidation. Density functional theory calculations were performed to simulate reaction pathways between CO₂ and phenolic hydroxyl groups as well as phenylacetic acid. Results indicate that the critical oxygen concentration is 10%; below this threshold, the oxygen consumption rate de-creases by 49.2% and heat release intensity declines by 67.3%. Under 90% CO₂ conditions, coal aromaticity increases by 69.17%, aliphatic chain length parameter rises by 31.06%, ether bond content remains stable, and the temperature corresponding to maximum values shifts from 95 °C to 185 °C. Aromatic structures exhibit synergistic evolution with adjacent oxygen-containing groups during coal oxidation, while aliphatic chains compete with oxygen-containing groups for consumption. High CO₂ environments suppress coal oxidation chain re-actions, reducing competitive interactions while enhancing synergistic effects, significantly delaying aliphatic hydrocarbon thermal cleavage and inhibiting hydroxyl consumption and C=O decarboxylation. Reaction energy barriers between phenolic hydroxyl groups/phenylacetic acid and CO₂ are lower than those with oxygen, facilitating carboxylic compound formation with reduced heat release, thereby achieving chemical passivation of coal spontaneous combustion. [ABSTRACT FROM AUTHOR]
Abstract (Chinese): 为研究不同 CO₂体积分数下煤自燃过程中官能团的动态演变, 揭示 CO₂对煤自燃的化学钝 化机制。以两渡矿的Ⅰ类容易自燃烟煤为研究对象, 利用程序升温氧化试验, 比较了 5%、10%、 15% 和 20% 4 种氧气体积分数下煤样的氧化放热特性, 确定了易于观测 CO₂钝化作用的临界氧气体 积分数; 利用傅里叶变换红外光谱, 量化分析了不同 CO₂ 气体环境下升温过程的煤主要官能团变化; 基于皮尔逊相关性分析, 探究煤低温氧化过程中各官能团之间的竞争和协同关系; 利用密度泛函理 论进行了量子化学模拟, 分别分析了酚羟基、苯乙酸与 CO₂的反应路径。结果表明: 煤样氧化所需 氧气放热临界体积分数为 10%, 氧气体积分数低于该数值时, 煤样的耗氧速率变化率降低 49.2%、 放热强度变化率降低 67.3% ;90% 体积分数 CO₂环境下煤样的芳香性提升 69.17%、脂肪链长度参数 提升 31.06%, 醚键相对含量无明显变化, 最大值对应温度由 95℃推移至 185℃;煤氧化过程中芳 香结构与邻近含氧官能团之间呈协同演化特性, 脂肪链与含氧官能团之间存在竞争性消耗关系, 高 CO₂环境抑制了煤氧化链式反应, 使官能团之间的竞争减弱、协同增强, 显著延缓了脂肪烃受热断 裂, 抑制了羟基的消耗和 C=O 基团的脫羧反应; 酚羟基和苯乙酸与 CO₂ 的反应能垒低于与氧气反 应时的能垒, 更易反应生成羧基化合物, 放热量更少, 从而达到煤自燃的化学钝化效果。 [ABSTRACT FROM AUTHOR]
Database: Energy & Power Source
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Header DbId: enr
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  Data: 低氧环境下煤自燃的CO₂钝化作用及官能团演化.
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  Data: CO₂ passivation and functional group evolution in coal spontaneous combustion under low oxygen environment.
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  Data: <searchLink fieldCode="AR" term="%22刘伟%22">刘伟</searchLink><relatesTo>1</relatesTo><i> liuwei7230@cumtb.edu.cn</i><br /><searchLink fieldCode="AR" term="%22周禹军%22">周禹军</searchLink><relatesTo>1</relatesTo><i> zhouyj1306@163.com</i><br /><searchLink fieldCode="AR" term="%22卢亢亢%22">卢亢亢</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22孔昊%22">孔昊</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22李天男%22">李天男</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Coal+Science+%26+Technology+%280253-2336%29%22">Coal Science & Technology (0253-2336)</searchLink>. Feb2026, Vol. 54 Issue 2, p313-323. 11p.
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  Data: *<searchLink fieldCode="DE" term="%22Passivity+%28Chemistry%29%22">Passivity (Chemistry)</searchLink><br />*<searchLink fieldCode="DE" term="%22Functional+groups%22">Functional groups</searchLink><br />*<searchLink fieldCode="DE" term="%22Atmospheric+oxygen%22">Atmospheric oxygen</searchLink><br />*<searchLink fieldCode="DE" term="%22Fourier+transform+infrared+spectroscopy%22">Fourier transform infrared spectroscopy</searchLink><br />*<searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br />*<searchLink fieldCode="DE" term="%22Oxidation%22">Oxidation</searchLink><br />*<searchLink fieldCode="DE" term="%22Coal+combustion%22">Coal combustion</searchLink><br />*<searchLink fieldCode="DE" term="%22Bituminous+coal%22">Bituminous coal</searchLink>
– Name: Abstract
  Label: Abstract (English)
  Group: Ab
  Data: To investigate the dynamic evolution of functional groups during coal spontaneous combustion under varying CO₂ concentrations and elucidate the chemical passivation mechanism of CO₂ on coal oxidation, this study selected a type I bituminous coal prone to spontaneous combustion from Liangdu Mine. Temperature-programmed oxidation experiments were conducted to compare the oxidative heat release characteristics of coal samples under four oxygen concentrations (5%, 10%, 15%, and 20%), determining the critical oxygen concentration for observing CO₂ passivation effects. Fourier transform infrared spectroscopy was applied to quantitatively analyze variations in major coal functional groups during temperature elevation under different CO₂ environments. Pearson correlation analysis was employed to investigate competitive and synergistic relationships among functional groups during low-temperature coal oxidation. Density functional theory calculations were performed to simulate reaction pathways between CO₂ and phenolic hydroxyl groups as well as phenylacetic acid. Results indicate that the critical oxygen concentration is 10%; below this threshold, the oxygen consumption rate de-creases by 49.2% and heat release intensity declines by 67.3%. Under 90% CO₂ conditions, coal aromaticity increases by 69.17%, aliphatic chain length parameter rises by 31.06%, ether bond content remains stable, and the temperature corresponding to maximum values shifts from 95 °C to 185 °C. Aromatic structures exhibit synergistic evolution with adjacent oxygen-containing groups during coal oxidation, while aliphatic chains compete with oxygen-containing groups for consumption. High CO₂ environments suppress coal oxidation chain re-actions, reducing competitive interactions while enhancing synergistic effects, significantly delaying aliphatic hydrocarbon thermal cleavage and inhibiting hydroxyl consumption and C=O decarboxylation. Reaction energy barriers between phenolic hydroxyl groups/phenylacetic acid and CO₂ are lower than those with oxygen, facilitating carboxylic compound formation with reduced heat release, thereby achieving chemical passivation of coal spontaneous combustion. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label: Abstract (Chinese)
  Group: Ab
  Data: 为研究不同 CO₂体积分数下煤自燃过程中官能团的动态演变, 揭示 CO₂对煤自燃的化学钝 化机制。以两渡矿的Ⅰ类容易自燃烟煤为研究对象, 利用程序升温氧化试验, 比较了 5%、10%、 15% 和 20% 4 种氧气体积分数下煤样的氧化放热特性, 确定了易于观测 CO₂钝化作用的临界氧气体 积分数; 利用傅里叶变换红外光谱, 量化分析了不同 CO₂ 气体环境下升温过程的煤主要官能团变化; 基于皮尔逊相关性分析, 探究煤低温氧化过程中各官能团之间的竞争和协同关系; 利用密度泛函理 论进行了量子化学模拟, 分别分析了酚羟基、苯乙酸与 CO₂的反应路径。结果表明: 煤样氧化所需 氧气放热临界体积分数为 10%, 氧气体积分数低于该数值时, 煤样的耗氧速率变化率降低 49.2%、 放热强度变化率降低 67.3% ;90% 体积分数 CO₂环境下煤样的芳香性提升 69.17%、脂肪链长度参数 提升 31.06%, 醚键相对含量无明显变化, 最大值对应温度由 95℃推移至 185℃;煤氧化过程中芳 香结构与邻近含氧官能团之间呈协同演化特性, 脂肪链与含氧官能团之间存在竞争性消耗关系, 高 CO₂环境抑制了煤氧化链式反应, 使官能团之间的竞争减弱、协同增强, 显著延缓了脂肪烃受热断 裂, 抑制了羟基的消耗和 C=O 基团的脫羧反应; 酚羟基和苯乙酸与 CO₂ 的反应能垒低于与氧气反 应时的能垒, 更易反应生成羧基化合物, 放热量更少, 从而达到煤自燃的化学钝化效果。 [ABSTRACT FROM AUTHOR]
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.12438/cst2025-1464
    Languages:
      – Code: chi
        Text: Chinese
    PhysicalDescription:
      Pagination:
        PageCount: 11
        StartPage: 313
    Subjects:
      – SubjectFull: Passivity (Chemistry)
        Type: general
      – SubjectFull: Functional groups
        Type: general
      – SubjectFull: Atmospheric oxygen
        Type: general
      – SubjectFull: Fourier transform infrared spectroscopy
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Oxidation
        Type: general
      – SubjectFull: Coal combustion
        Type: general
      – SubjectFull: Bituminous coal
        Type: general
    Titles:
      – TitleFull: 低氧环境下煤自燃的CO₂钝化作用及官能团演化.
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            NameFull: 刘伟
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            NameFull: 周禹军
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            NameFull: 卢亢亢
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            – D: 01
              M: 02
              Text: Feb2026
              Type: published
              Y: 2026
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            – TitleFull: Coal Science & Technology (0253-2336)
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