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引用本文格式: Sun Xiao-Di,Tang Ke,Wang Ju-Cai,Fu Tian,Hong Xin. Simulation calculation of adsorption nitride by oxygen-containing functional groups on coal surface [J]. J. At. Mol. Phys., 2025, 42(2): 021001 (in Chinese) 孙潇镝,唐克,王聚财,富添,洪新. 煤表面含氧官能团吸附氮化物的模拟计算研究 [J]. 原子与分子物理学报, 2025, 42(2): 021001]
 
煤表面含氧官能团吸附氮化物的模拟计算研究
Simulation calculation of adsorption nitride by oxygen-containing functional groups on coal surface
摘要点击 186  全文点击 193  投稿时间:2023-04-28  修订日期:2023-05-22
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DOI编号   10.19855/j.1000-0364.2025.021001
中文关键词     官能团  氮化物  模拟  吸附
英文关键词   Coal  Functional group  Nitride  Simulation  Adsorption
基金项目   省市自然科学基金
作者单位E-mail
孙潇镝 辽宁工业大学 d1916235794@163.com 
唐克* 辽宁工业大学 tangke0001@163.com 
王聚财 辽宁工业大学  
富添 辽宁工业大学  
洪新 辽宁工业大学  
中文摘要
    煤表面六种常见的官能团结构单元包括酚羟基Ph-OH、羧基-COOH、羰基-C=O、醚键-O-、醇羟基R-OH和烷基R,采用巨正则蒙特卡洛(GCMC)和密度泛函理论(DFT)从原子层面模拟计算煤表面官能团对苯胺、吡啶、喹啉三种典型氮化物的吸附性能。通过计算分析前线轨道、吸附能及分子间吸附距离等参数,探究三种氮化物在煤表面不同官能团上的吸附机理,结果表明煤表面模型上各官能团对三种氮化物的吸附强弱顺序均为:-COOH > R-OH > Ph-OH > -C=O > -O- > R,三种氮化物在煤表面官能团的吸附强弱顺序为:吡啶>喹啉>苯胺。
英文摘要
    Six common functional group structural units on the coal surface include phenolic hydroxyl Ph-OH, carboxyl-COOH, carbonyl-C=O, ether bond-O-, alcohol hydroxyl R-OH and alkyl R. In this paper, the adsorption performances of these functional groups on the coal surface for aniline, pyridine and quinoline were calculated from the atomic level by using giant regular Monte Carlo (GCMC) and density functional theory (DFT). Based on calculating and analyzing the parameters such as frontline orbit, adsorption energy and intermolecular adsorption distance, the adsorption mechanisms of the three nitrides on different functional groups on the coal surface were explored, and the results showed that the order of adsorption strength of the functional groups on the coal surface model for the three nitrides is: -COOH > R-OH > Ph-OH > -C=O > -O- > R, and the order of adsorption strength of three nitrides for the functional groups on the coal surface is: pyridine>quinoline>aniline.

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