Research on Characteristics of Efficient H<sub>2</sub>/CO<sub>2</sub> Separation by Funnel-Shaped Carbon Nanochannels

FAN Jing; ZHANG Yunzhi; ZHOU Jinxin; MA Long; PAN Yuting; SONG Fenhong

doi:10.7652/xjtuxb202512017

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

更新时间：2025-12-08

- Research on Characteristics of Efficient H₂/CO₂ Separation by Funnel-Shaped Carbon Nanochannels
- Journal of Xi'an Jiaotong University Vol. 59, Issue 12, Pages: 194-202(2025)
- 作者机构：
- 作者简介：
- 基金信息：
- DOI：10.7652/xjtuxb202512017
  CLC： TK91
- Received：19 June 2025，
  
  Published：10 December 2025
- 稿件说明：
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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：

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.

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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

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