密度泛函理论用于新型相变吸收剂机理研究的进展分析

田贺丽; 李昆杰; 赵瑞红; 韩江则; 李正杰; 赵莹; 冯少腾; 赵佳赛

doi:10.12434/j.issn.2097-2547.20230337

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密度泛函理论用于新型相变吸收剂机理研究的进展分析

二氧化碳捕集与利用

- 密度泛函理论用于新型相变吸收剂机理研究的进展分析
- Progress analysis of density functional theory in mechanistic research of novel phase change absorbents
- 低碳化学与化工 2024, 49(10): 92-102.
- 作者机构：
  
  河北科技大学化学与制药工程学院，河北石家庄 050018
- 作者简介：
  
  田贺丽（1999—），硕士研究生，研究方向为相变吸收剂，E-mail：tianheli0223@163.com。
  李昆杰（1982—），博士，副教授，研究方向为CO2捕集和利用，E-mail：15830158860@163.com；
  赵瑞红（1969—），博士，教授，研究方向为双碳规划和低碳技术，E-mail：2002b0208@163.com。
- 基金信息：
  
  河北省自然科学基金(E2022208066;B2019208333;B2018208127)
- DOI：10.12434/j.issn.2097-2547.20230337
  中图分类号： TQ028;X511
- 纸质出版日期：2024-10-25，
  
  收稿日期：2023-10-10，
  
  修回日期：2023-11-14，
- 稿件说明：
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田贺丽,李昆杰,赵瑞红等.密度泛函理论用于新型相变吸收剂机理研究的进展分析[J].低碳化学与化工,2024,49(10):92-102.

TIAN Heli,LI Kunjie,ZHAO Ruihong,et al.Progress analysis of density functional theory in mechanistic research of novel phase change absorbents[J].Low-carbon Chemistry and Chemical Engineering,2024,49(10):92-102.
田贺丽,李昆杰,赵瑞红等.密度泛函理论用于新型相变吸收剂机理研究的进展分析[J].低碳化学与化工,2024,49(10):92-102. DOI： 10.12434/j.issn.2097-2547.20230337.

TIAN Heli,LI Kunjie,ZHAO Ruihong,et al.Progress analysis of density functional theory in mechanistic research of novel phase change absorbents[J].Low-carbon Chemistry and Chemical Engineering,2024,49(10):92-102. DOI： 10.12434/j.issn.2097-2547.20230337.

摘要

相变吸收剂由于在降低再生能耗方面具有优异的性能而受到了广泛关注。密度泛函理论已被广泛用于分析相变吸收体系的吸收、解吸等性能，并为反应过程和相变现象提供了有效的解释，但目前尚无对由密度泛函理论得到的氢键、偶极矩、反应能垒和电子云密度在相变吸收体系中相关应用的系统介绍。简述了相变吸收剂的吸收、相变及解吸机理，从氢键、偶极矩、反应能垒和电子云密度4个方面综述了密度泛函理论在新型相变吸收剂中应用的最新研究进展并进行了总结。针对密度泛函理论在现有应用中存在的不足提出了改进方法，并建议构建计算结果与吸收性能的关联模型，以指导相变吸收剂的设计。

Abstract

The phase change absorbents have received a lot of research attentions because of their excellent ability to reduce the energy consumption during regeneration. Density functional theory has been widely used to calculate the absorption and desorption performances of phase change absorption system

which provides an effective explanation for the reaction process and phase change phenomenon. However

there is currently no systematic introduction about the application of hydrogen bond

dipole moment

reaction energy barrier and electron cloud density obtained by density functional theory in phase change absorption systems. The absorption mechanism

phase change mechanism and desorption mechanism of phase change absorbents were briefly described. The latest research progress of density functional theory applied to novel phase change absorbents was systematically reviewed from four aspects: hydrogen bond

dipole moment

reaction energy barrier and electron cloud density. Improved methods were proposed to address the shortcomings of density functional theory in existing applications

and building a correlation model between calculation results and absorption performance was also recommended to guide the design of phase change absorbents.

关键词

CO2相变吸收密度泛函理论反应机理量子化学

Keywords

CO2phase changeabsorptiondensity functional theoryreaction mechanismquantum chemistry

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