漏斗型碳纳米通道高效分离H<sub>2</sub>/CO<sub>2</sub>特性研究

范晶; 张云志; 周金鑫; 马龙; 潘宇廷; 宋粉红

doi:10.7652/xjtuxb202512017

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漏斗型碳纳米通道高效分离H₂/CO₂特性研究

更新时间：2025-12-08

- 漏斗型碳纳米通道高效分离H₂/CO₂特性研究
- Research on Characteristics of Efficient H₂/CO₂ Separation by Funnel-Shaped Carbon Nanochannels
- 西安交通大学学报 2025年59卷第12期页码：194-202
- 作者机构：
- 作者简介：
  
  作者简介：范晶（1984—），女，教授，硕士生导师；
  马龙（通信作者），男，副教授，硕士生导师。
- 基金信息：
  
  国家自然科学基金资助项目(52206220);吉林省教育厅科学研究资助项目。(JJKH20250129KJ)
- DOI：10.7652/xjtuxb202512017
  中图分类号： TK91
- 收稿：2025-06-19，
  
  纸质出版：2025-12-10
- 稿件说明：
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范晶, 张云志, 周金鑫, 等. 漏斗型碳纳米通道高效分离H₂/CO₂特性研究[J]. 西安交通大学学报, 2025,59(12):194-202. DOI: 10.7652/xjtuxb202512017.

FAN Jing, ZHANG Yunzhi, ZHOU Jinxin, et al. Research on Characteristics of Efficient H₂/CO₂ Separation by Funnel-Shaped Carbon Nanochannels[J]. Journal of Xi'an Jiaotong University, 2025, 59(12): 194-202. DOI: 10.7652/xjtuxb202512017.
范晶, 张云志, 周金鑫, 等. 漏斗型碳纳米通道高效分离H₂/CO₂特性研究[J]. 西安交通大学学报, 2025,59(12):194-202. DOI: 10.7652/xjtuxb202512017. DOI：

FAN Jing, ZHANG Yunzhi, ZHOU Jinxin, et al. Research on Characteristics of Efficient H₂/CO₂ Separation by Funnel-Shaped Carbon Nanochannels[J]. Journal of Xi'an Jiaotong University, 2025, 59(12): 194-202. DOI: 10.7652/xjtuxb202512017. DOI：

摘要

针对传统碳纳米管（CNT）因强空间约束导致CO

渗透受限，而碳纳米锥（CNC）虽扩展了传输空间但选择性不足的问题，创新设计了CNT与CNC复合的漏斗型纳米通道。采用分子动力学模拟系统揭示了漏斗型纳米通道对H

/CO

混合气体的分离机制；通过对比渗透分子数和选择性，选取渗透性能优异的漏斗型纳米通道；采用浓度分布和轨迹分析等方法，探究了纳米通道内的气体渗透机理。研究结果表明：几何约束与分子动力学竞争共同决定了分离性能；锥角的减小增强了CO

的筛分效应，当锥角为19.5°时，CO

渗透量增加，H

空间位阻效应增强，使得H

/CO

混合气体分离比达到40；CNC段的富集吸附位点可增强CO

的捕获能力，并结合浓度梯度完成高效表面扩散，CNT段则通过有序孔道优化动态轨迹，形成先吸附后扩散的定向传输路径，H

因弱吸附和直接传输受阻，在空间中呈现弥散分布状态。该研究可为进一步开发用于气体分离的新型纳米通道提供理论参考。

Abstract

Traditional carbon nanotubes（CNT）have strong spatial constraints that limit the permeability of CO

.Carbon nanocones（CNC）have expanded the transport space

but are subject to limited selectivity.To address these insufficiencies

a funnel-shaped nanochannel creatively combining CNT and CNC was designed in this study

and molecular dynamics simulations were conducted to systematically explore the separation mechanism for H

/CO

gas mixture.Specifically

funnel-shaped nanochannels with excellent permeation performance were selected based on comparisons in terms of permeating molecules and selectivity；then concentration distribution and trajectory analysis

among other methods

were employed to explore the mec

hanism of gas permeation through the nanochannels. The results indicate that the separation performance is jointly determined by geometric constraints and molecular dynamics competition.A smaller cone angle means better screening of CO

.At a cone angle of 19.5°

the separation ratio for the H

/CO

gas mixture was up to 40 as the permeation of CO

increased with enhanced steric hindrance effect for H

.An analysis of the separation mechanism revealed that the enriched adsorption sites in the CNC segment enhanced the CO

capture ability.The enhanced CO

capture ability

plus concentration gradients

led to efficient surface diffusion.At the CNT segment

directional transport paths for adsorption prior to diffusion were formed by dynamic trajectories optimized through ordered pore channels.Due to weak adsorption and direct transport obstruction

was distributed in the space in a dispersed manner.This research is intended to provide a theoretical reference for the development of new nanochannels for gas separation.

关键词

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references

LIU Zhu , DENG Zhu , HE Gang , et al . Challenges and opportunities for carbon neutrality in China [J ] . Nature Reviews Earth & Environment , 2022 , 3 ( 2 ): 141 - 155 .

黄晟 , 杨振丽 , 李振宇 . 氢产业链发展的路径分析 [J ] . 化工进展 , 2024 , 43 ( 2 ): 882 - 893 .

HUANG Sheng , YANG Zhenli , LI Zhenyu . Analysis of optimization path of developing China's hydrogen industry [J ] . Chemical Industry and Engineering Progress , 2024 , 43 ( 2 ): 882 - 893 .

MIDILLI A , KUCUK H , TOPAL M E , et al . A comprehensive review on hydrogen production from coal gasification:challenges and opportunities [J ] . International Journal of Hydrogen Energy , 2021 , 46 ( 50 ): 25385 - 25412 .

钟立阳 , 邓雨荷 , 付乾 , 等 . 碳纳米管修饰气体扩散电极高效电化学还原CO 2 [J ] . 工程热物理学报 , 2024 , 45 ( 2 ): 494 - 499 .

ZHONG Liyang , DENG Yuhe , FU Qian , et al . Carbon nanotubes modified gas diffusion electrode for efficient electrochemical reduction ofCO 2 [J ] . Journal of Engineering Thermophysics , 2024 , 45 ( 2 ): 494 - 499 .

CHEN Siyuan , LIU Jiangfeng , ZHANG Qi , et al . A critical review on deployment planning and risk analysis of carbon capture,utilization,and storage (CCUS) toward carbon neutrality [J ] . Renewable and Sustainable Energy Reviews , 2022 , 167 : 112537 .

王志 , 原野 , 生梦龙 , 等 . 膜法碳捕集技术--研究现状及展望 [J ] . 化工进展 , 2022 , 41 ( 3 ): 1097 - 1101 .

WANG Zhi , YUAN Ye , SHENG Menglong , et al . Membrane technology for carbon capture-research status and prospects [J ] . Chemical Industry and Engineering Progress , 2022 , 41 ( 3 ): 1097 - 1101 .

FAN Jing , PAN Yuting , MA Long , et al . Highly efficient and selective CO 2 /H 2 separation by graphene adsorbent with amine modification [J ] . International Journal of Hydrogen Energy , 2025 , 137 : 281 - 287 .

LEE R J , JAWAD Z A , CHUA H B , et al . Blend cellulose acetate butyrate/functionalised multi-walled carbon nanotubes mixed matrix membrane for enhanced CO 2 /N 2 separation with kinetic sorption study [J ] . Journal of Environmental Chemical Engineering , 2020 , 8 ( 5 ): 104212 .

LEI Guangping , LIU Chao , XIE Hui , et al . Removal of hydrogen sulfide from natural gas by the graphenenanotube hybrid structure:a molecular simulation [J ] . Chemical Physics Letters , 2014 , 616-617 : 232 - 236 .

LI Lin , SONG Chengwen , JIANG Dawei , et al . Preparation and enhanced gas separation performance of carbon/carbon nanotubes (C/CNTs) hybrid membranes [J ] . Separation and Purification Technology , 2017 , 188 : 73 - 80 .

KOSE A , FELLAH M F . A DFTstudy of hydrogen adsorption on Pt modified carbon nanocone structures:effects of modification and inclination of angles [J ] . International Journal of Hydrogen Energy , 2023 , 48 ( 60 ): 23077 - 23088 .

GATICA S M , NEKHAI A , SCRIVENER A . Adsorption and gas separation of molecules by carbon nanohorns [J ] . Molecules , 2016 , 21 ( 5 ): 662 .

ZHANG Zhichao , HAN Shuang , WANG Chao , et al . Single-walled carbon nanohorns for energy applications [J ] . Nanomaterials , 2015 , 5 ( 4 ): 1732 - 1755 .

XUE Yuhua , DING Yong , NIU Jianbing , et al . Rationally designed graphene-nanotube 3D architectures with a seamless nodal junction for efficient energy conversion and storage [J ] . Science Advances , 2015 , 1 ( 8 ): e1400198 .

LV Ruitao , CRUZ-SILVA E , TERRONES M . Building complex hybrid carbon architectures by covalent interconnections:graphene-nanotube hybrids and more [J ] . ACS Nano , 2014 , 8 ( 5 ): 4061 - 4069 .

MURARU S . Junction-producing algorithm connecting carbon nanotube to carbon nanocone to obtain funnellike nanostructure:nanochimney generator [J ] . Coatings , 2020 , 10 ( 12 ): 1267 .

GARDENÖ D , BÁBANOVÁ L , MAZÁNEK V , et al . Gas separation performance of ultra-permeable graphene oxide membranes supported by single-wall carbon nanotubes:unveiling the effect of fabrication method, gas flow transport type,and material aging [J ] . Journal of Membrane Science , 2025 , 729 : 124156 .

卢龙治 , 彭白雪 , 陈思源 . “双碳”目标下中国制氢与CCUS技术耦合发展现状、挑战与展望 [J ] . 科技通报 , 2025 , 41 ( 6 ): 1 - 12 .

LU Longzhi , PENG Baixue , CHEN Siyuan . Development status,challenges and prospects of China's hydrogen production coupled with CCUS under the “dual carbon”goal [J ] . Bulletin of Science and Technology , 2025 , 41 ( 6 ): 1 - 12 .

PANG Y T , MIAO Yinglong , WANG Yi , et al . Gaussian accelerated molecular dynamics in NAMD [J ] . Journal of Chemical Theory and Computation , 2017 , 13 ( 1 ): 9 - 19 .

PHILLIPS J C , BRAUN R , WANG Wei , et al . Scalable molecular dynamics withNAMD [J ] . Journal of Computational Chemistry , 2005 , 26 ( 16 ): 1781 - 1802 .

YEH I C , BERKOWITZ M L . Ewald summation for systems with slab geometry [J ] . The Journal of Chemical Physics , 1999 , 111 ( 7 ): 3155 - 3162 .

ZHU Zhengzhong , CHEN Zuochang , YAO Yangrong , et al . Rational synthesis of an atomically precise carboncone under mild conditions [J ] . Science Advances , 2019 , 5 ( 8 ): eaaw0982 .

STEPHAN S , DEITERS U K . Characteristic curves of the Lennard-Jones fluid [J ] . International Journal of Thermophysics , 2020 , 41 ( 10 ): 147 .

DIEM M , OOSTENBRINK C . The effect of using a twin-range cutoff scheme for nonbonded interactions:implications for force-field parametrization? [J ] . Journal of Chemical Theory and Computation , 2020 , 16 ( 10 ): 5985 - 5990 .

MAKAROV G I , SHILKOVA K S , SHUNAILOV A V , et al . Self-consistent set of Lennard-Jones potential parameters for molecular dynamics simulations of oxide materials [J ] . Glass Physics and Chemistry , 2023 , 49 ( 4 ): 354 - 363 .

HUMPHREY W , DALKE A , SCHULTEN K . VMD: visual molecular dynamics [J ] . Journal of Molecular Graphics , 1996 , 14 ( 1 ): 33 - 38 .

HSIN J , ARKHIPOV A , YIN Ying , et al . Using VMD: an introductory tutorial [J ] . Current Protocols in Bioinformatics , 2008 , 24 ( 1 ): 5.7.1 - 5.7.48 .

LI Jianrong , KUPPLER R J , ZHOU Hongcai . Selective gas adsorption and separation in metal-organic frameworks [J ] . Chemical Society Reviews , 2009 , 38 ( 5 ): 1477 - 1504 .

LIJIMA S , ICHIHASHI T , ANDO Y . Pentagons, heptagons and negative curvature in graphite microtubule growth [J ] . Nature , 1992 , 356 ( 6372 ): 776 - 778 .

WELLS D B , BELKIN M , COMER J , et al . Assessing graphene nanopores for sequencing DNA [J ] . Nano Letters , 2012 , 12 ( 8 ): 4117 - 4123 .

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漏斗型碳纳米通道高效分离H2/CO2特性研究

Research on Characteristics of Efficient H2/CO2 Separation by Funnel-Shaped Carbon Nanochannels

DOI：10.7652/xjtuxb202512017

摘要

Abstract

关键词

Keywords

references

漏斗型碳纳米通道高效分离H₂/CO₂特性研究

Research on Characteristics of Efficient H₂/CO₂ Separation by Funnel-Shaped Carbon Nanochannels