Effect of the Kerogen Molecular Structure on the Formation of Methane During Kerogen Pyrolysis

化学 干酪根 热解 氢原子 反应机理 去甲基化 有机化学 甲烷 计算化学 碳氢化合物 催化作用 烷基 DNA甲基化 古生物学 基因表达 烃源岩 构造盆地 基因 生物 生物化学
作者
Qing Wang,Xinmin Wang,Shuo Pan
出处
期刊:Australian Journal of Chemistry [CSIRO Publishing]
卷期号:72 (3): 174-183 被引量:2
标识
DOI:10.1071/ch18428
摘要

In this study, density functional theory (DFT) at the GGA/RPBE level was employed to examine the effects of the kerogen microstructure on the formation mechanism of methane during the pyrolysis of kerogen. The calculations prove that the evolution of CH4 during kerogen pyrolysis corresponds to demethylation, and the process of forming methane involves the interaction of intramolecular hydrogen atom transfer and assistant hydrogen atom transfer. In all reaction paths, the energy barrier of path 5 is the smallest at 260.56 kJ mol−1. The energy barrier of path 6 is the largest at 554.36 kJ mol−1. The results indicate that CO is favourable for demethylation, and CO2 is not conducive to demethylation. Path 1 is the formation of methane by the transfer of assistant hydrogen atoms, and the required energy barrier is 379.45 kJ mol−1. The side chain structure of the aromatic hydrocarbon structure is liable to demethylation to form methane. A comparison of the reaction energy barriers follows the order: path 1 < path 15 < path 14 < path 10, which indicates the that difference in the demethylation reaction is based on the microstructure. In the same reaction process, the benzene ring and the aliphatic hydrocarbon structure are more susceptible to demethylation to form methane. In the heterocyclic bicyclic structures containing O and S, a comparison of the reaction energy barriers follows the order: path 11 ≈ path 12 < path 13, so paths 11 and 12 are close, but path 13 is more difficult to occur, indicating that it is more difficult to demethylate with heteroatoms in the same ring. From a thermodynamic point of view, in the process of assisting the formation of methane by hydrogen atoms, the demethylation reaction is mainly an endothermic reaction. During the transfer of intramolecular hydrogen atoms, the demethylation reaction is mainly an exothermic reaction, and most reactions are spontaneous.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
大幅提高文件上传限制,最高150M (2024-4-1)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
是容许鸭完成签到 ,获得积分10
刚刚
爱撒娇的映阳完成签到,获得积分20
刚刚
1秒前
Sucht完成签到,获得积分10
1秒前
大模型应助帅气的凌寒采纳,获得10
2秒前
2秒前
超级的鞅发布了新的文献求助10
3秒前
3秒前
张大星完成签到 ,获得积分10
3秒前
lxlcx发布了新的文献求助30
4秒前
wen发布了新的文献求助10
4秒前
KK关注了科研通微信公众号
4秒前
Jovid完成签到,获得积分10
5秒前
7秒前
zhuxiaonian完成签到,获得积分10
7秒前
华康完成签到,获得积分20
7秒前
盼盼发布了新的文献求助10
7秒前
星辰大海应助动人的ccc采纳,获得10
8秒前
8秒前
含蓄的明雪应助May采纳,获得20
8秒前
木子完成签到 ,获得积分10
9秒前
小熊猫发布了新的文献求助10
9秒前
lxt发布了新的文献求助10
11秒前
尔东发布了新的文献求助10
11秒前
12秒前
田様应助学术小天才采纳,获得10
12秒前
mo发布了新的文献求助10
12秒前
冷傲的咖啡豆完成签到 ,获得积分10
12秒前
13秒前
思源应助科研通管家采纳,获得10
13秒前
FashionBoy应助科研通管家采纳,获得10
13秒前
哎嘿应助科研通管家采纳,获得10
14秒前
Hello应助恶恶么v采纳,获得10
14秒前
上官若男应助科研通管家采纳,获得10
14秒前
乐乐应助科研通管家采纳,获得10
14秒前
Orange应助科研通管家采纳,获得10
14秒前
领导范儿应助科研通管家采纳,获得10
14秒前
天天快乐应助科研通管家采纳,获得10
14秒前
上官若男应助科研通管家采纳,获得10
14秒前
完美世界应助科研通管家采纳,获得10
14秒前
高分求助中
Evolution 10000
Sustainability in Tides Chemistry 2800
юрские динозавры восточного забайкалья 800
English Wealden Fossils 700
A new species of Coccus (Homoptera: Coccoidea) from Malawi 500
A new species of Velataspis (Hemiptera Coccoidea Diaspididae) from tea in Assam 500
Diagnostic immunohistochemistry : theranostic and genomic applications 6th Edition 500
热门求助领域 (近24小时)
化学 医学 生物 材料科学 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 基因 遗传学 催化作用 物理化学 免疫学 量子力学 细胞生物学
热门帖子
关注 科研通微信公众号,转发送积分 3155997
求助须知:如何正确求助?哪些是违规求助? 2807353
关于积分的说明 7872795
捐赠科研通 2465725
什么是DOI,文献DOI怎么找? 1312328
科研通“疑难数据库(出版商)”最低求助积分说明 630049
版权声明 601905