Adsorption of CH4/CO2/N2 by different functional groups in coal

吸附 功能群 密度泛函理论 亲核细胞 电泳剂 化学 有机化学 化学工程 计算化学 催化作用 聚合物 工程类
作者
Jinzhang Jia,Yumo Wu,Dan Zhao,Bin Li,Dongming Wang,Wang Feng-xiao
出处
期刊:Fuel [Elsevier BV]
卷期号:335: 127062-127062 被引量:47
标识
DOI:10.1016/j.fuel.2022.127062
摘要

To explore the microscopic mechanism of gas adsorption by different functional groups in coal and provide theoretical support for the prevention and control of coal mine gas disasters, a slit-pore model and fragment model modified by different functional groups were built using Materials Studio software, based on density functional theory and the Monte Carlo method. The adsorption characteristics of seven different functional group models on the gas were analyzed, and the microscopic mechanism of adsorption performance of different functional groups on CH4/CO2/N2 was revealed. The results showed that the order of the electrophilic ability of each functional group fragment followed benzene ring > –OH > –CO > –O–CH3 > –COOH > –CH3 > –CH2–CH3, and the order of nucleophilic ability was benzene ring > –CH2–CH3 > –CH3 > –COOH > –OH > –CO > –O–CH3. After adding different functional groups to the surface of the complete activated carbon, the electrophilic ability and nucleophilic ability decreased. The adsorption capacity was affected by both gas properties and functional group structure. The adsorption heat was not only affected by the adsorption amount but also by the non-uniformity of the adsorbent surface. The oxygen-containing functional groups were beneficial to the adsorption of CO2 gas, and the aliphatic functional groups were committed to the adsorption of CH4 and N2.
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
PDF的下载单位、IP信息已删除 (2025-6-4)

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
jinyue完成签到,获得积分10
1秒前
hh发布了新的文献求助10
2秒前
4秒前
lc完成签到,获得积分10
6秒前
9秒前
李健的小迷弟应助anna采纳,获得10
10秒前
量子星尘发布了新的文献求助10
10秒前
12秒前
12秒前
嘀嘀咕咕发布了新的文献求助10
12秒前
大观天下完成签到,获得积分10
12秒前
科研通AI2S应助科研通管家采纳,获得10
13秒前
英姑应助科研通管家采纳,获得10
13秒前
科研通AI5应助科研通管家采纳,获得10
13秒前
13秒前
科研通AI2S应助科研通管家采纳,获得10
13秒前
共享精神应助科研通管家采纳,获得10
13秒前
科目三应助科研通管家采纳,获得10
13秒前
bkagyin应助科研通管家采纳,获得10
13秒前
SciGPT应助科研通管家采纳,获得10
13秒前
CodeCraft应助科研通管家采纳,获得10
13秒前
orixero应助科研通管家采纳,获得10
14秒前
脑洞疼应助科研通管家采纳,获得10
14秒前
14秒前
兴奋千兰发布了新的文献求助10
15秒前
有机发布了新的文献求助10
16秒前
yukang发布了新的文献求助10
16秒前
18秒前
大观天下发布了新的文献求助30
19秒前
19秒前
21秒前
22秒前
小盘子完成签到,获得积分10
22秒前
23秒前
今后应助务实的大神采纳,获得10
23秒前
anna发布了新的文献求助10
26秒前
26秒前
Elaine完成签到,获得积分10
26秒前
28秒前
nolan完成签到 ,获得积分10
28秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 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 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3989069
求助须知:如何正确求助?哪些是违规求助? 3531351
关于积分的说明 11253589
捐赠科研通 3269939
什么是DOI,文献DOI怎么找? 1804851
邀请新用户注册赠送积分活动 882074
科研通“疑难数据库(出版商)”最低求助积分说明 809073