孔径大小,含水量和含氧功能群对煤中氧气吸附的影响
Zhongjiu Ren1,2, Dapeng Wang3, Zheng Qin4
1China Coal Technology and Engineering Group Shenyang Research Institute, Fushun, 113122, China. 498186014@qq.com.
Scientific reports
|June 26, 2023
概括
这项研究表明,煤炭中氧气吸附率随着含水量增加而下降,但随着孔径增加而增加. 基团被确定为氧气物理吸附的关键参与者,对于理解煤炭自燃燃烧至关重要.
科学领域:
- 地质化学 地质化学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 煤炭自发燃烧带来了重大的安全和经济挑战.
- 了解氧气吸附机制对于预测和防止自燃至关重要.
研究的目的:
- 为了研究氧气 (O2) 在煤中的吸附行为.
- 为了阐明水含量,孔径大小和功能群对O2吸附的影响.
主要方法:
- 使用材料工作室用于模拟的软件.
- 采用了大法典的蒙特卡洛和分子动力学模拟方法.
- 在不同含水量,孔径大小和含氧功能组下分析了O2吸附.
主要成果:
- 随着含水量增加,氧气吸附能力下降.
- 较大的煤孔大小可以提高O2吸附能力,但可以减少密集吸附.
- 吸附热 (<42 kJ/mol) 证实了O2的物理吸附.
- 基组的较低物理吸附能量和电荷转移表明它们在O2物理吸附中的作用.
结论:
- 水含量和孔径大小是影响煤炭中氧气吸附的关键因素.
- 物理吸附主导O2与煤炭的相互作用,基是主要的活性位点.
- 这些发现为煤炭自燃的机制提供了洞察力.
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