Molecular Simulation of Effect of Biochar Pore Structure Regulation and Surface Modification on CO<sub>2</sub> Adsorption Properties

WANG Ruikun; WANG Xue; ZHANG Bingdong; DONG Jialiang; ZHAO Zhenghui; YIN Qianqian; ZHANG Yue

doi:10.19805/j.cnki.jcspe.2025.240569

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Molecular Simulation of Effect of Biochar Pore Structure Regulation and Surface Modification on CO₂ Adsorption Properties

更新时间：2026-10-10

- Molecular Simulation of Effect of Biochar Pore Structure Regulation and Surface Modification on CO₂ Adsorption Properties
- Chinese Journal of Power Engineering Vol. 45, Issue 11, Pages: 1923-1931(2025)
- 作者机构：
  
  1. 华北电力大学动力工程系,河北,保定,071003
  2. 华北电力大学河北省低碳高效发电技术重点实验室,河北,保定,071003
- 作者简介：
- 基金信息：
- DOI：10.19805/j.cnki.jcspe.2025.240569
  CLC：
- Online First：17 November 2025，
  
  Published：17 November 2025
- 稿件说明：
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王睿坤,王雪,张炳东,董嘉良,赵争辉,尹倩倩,张月. 生物炭孔径结构调控和表面修饰对CO₂吸附性能影响的分子模拟动力工程学报, 2025, 45(11): 1923-1931 https://doi. DOI: 10.19805/j.cnki.jcspe.2025.240569.

org/10.19805/j.cnki.jcspe.2025.240569
王睿坤,王雪,张炳东,董嘉良,赵争辉,尹倩倩,张月. 生物炭孔径结构调控和表面修饰对CO₂吸附性能影响的分子模拟动力工程学报, 2025, 45(11): 1923-1931 https://doi. DOI: 10.19805/j.cnki.jcspe.2025.240569. DOI：

org/10.19805/j.cnki.jcspe.2025.240569 DOI：

摘要

改善生物炭的孔径分布和表面性质是提高其CO

吸附能力的重要措施。采用大正蒙特卡洛(GCMC)和分子动力学(MD)方法研究了具有不同孔径分布和表面氮氧官能团的生物炭对CO

的吸附机理。结果表明:微孔有利于CO

吸附

微孔生物炭(孔径为2~20 )的CO

吸附量可达7.69 mmol/g

相比于微孔/介孔生物炭(孔径为2~30 )增加了92.73%;CO

通过范德华力吸附在微孔表面上

并且在较小微孔内有较强的分子间作用力

使得CO

吸附较为稳定且不易发生扩散和脱附;表面氮氧官能团修饰有利于增强生物炭表面与CO

分子间的相互作用能

并能改变其范德华相互作用能与静电相互作用能的比例

修饰后生物炭的静电相互作用能占比逐渐提高

吡咯氮修饰生物炭中静电相互作用能占比为53%

羧基修饰生物炭中静电相互作用能占比在62%以上;修饰生物炭的CO

吸附量大幅提高

其中吡咯氮和羧基修饰的生物炭是氮氧官能团修饰生物炭中吸附量最大的生物炭

其CO

吸附量分别为10.87 mmol/g和12.24 mmol/g。

Abstract

Improving the pore size distribution and surface properties of biochar is an important strategy to enhance its CO

adsorption capacity. Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods were used to investigate the CO

adsorption mechanisms in biochars with different pore size distributions and surface nitrogen and oxygen functional groups. Results show that micropores facilitate CO

adsorption

with microporous biochar (2-20 ) achievi

ng a CO

adsorption capacity of 7.69 mmol/g

which represents a 92.73% increase compared to microporous/mesoporous biochar (2-30 ). CO

is adsorbed on the surface of micropores through van der Waals forces

and the stronger intermolecular interactions in smaller micropores make CO

adsorption more stable

reducing diffusion and desorption. The modification of surface nitrogen and oxygen functional groups enhances the interaction energy between the biochar surfaces and CO

molecules

altering the ratio of van der Waals to electrostatic interaction energy. After modification

the contribution of electrostatic interaction energy increases notably

accounting for 53% in pyrrolic-N-modified biochar and over 62% in carboxyl-modified biochar. The CO

adsorption capacity of modified biochars is substantially improved

with pyrrolic-N- and carboxyl-modified biochars exhibiting the highest adsorption performances among all functionalized biochars

achieving CO

adsorption of 10.87 mmol/g and 12.24 mmol/g

respectively.

关键词

Keywords

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Molecular Simulation of Effect of Biochar Pore Structure Regulation and Surface Modification on CO2 Adsorption Properties

DOI：10.19805/j.cnki.jcspe.2025.240569

摘要

Abstract

关键词

Keywords

references

Molecular Simulation of Effect of Biochar Pore Structure Regulation and Surface Modification on CO₂ Adsorption Properties