Revolutionary insights into CO2 solubility in nanoporous MXenes: Atomic-Scale revelations in CO2/CH4 separation and permeance optimization

IF 9.7 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Today Physics Pub Date : 2025-07-17 DOI:10.1016/j.mtphys.2025.101802

Qikang Yin , Maohuai Wang , Caifeng Xia , Zhaojie Wang , Siyuan Liu , Weifeng Lyu , Bo Liao , Zhe Sun , Baojun Wei , Xiaoqing Lu

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Abstract

CO₂ solubility strongly influences permeance based on the solubility-diffusion mechanism, making the identification of key factors affecting CO₂ solubility crucial for the advancement of gas separation technologies. Here, we explore the dominant factors in regulating CO₂ solubility in 2D nanoporous M₂CO₂ (M = Sc, Ti, V, Cr, Y, Zr, Nb, Mo) using molecular dynamics simulation. Specifically, the revolutionary insight to systematically investigate the sequential interplay among CO₂-membrane interactions, CO₂ solubility, and atomic-scale factors in this specific type of nanoporous MXene. The results show that nanoporous Nb₂CO₂ achieves 100 % CO₂/CH₄ selectivity and Y₂CO₂ possesses a CO₂ permeance of 1.95 × 10⁻⁴ mol/s∙m² Pa. The pore limited diameter of 2D nanoporous M₂CO₂ influences the mean free path for CO₂ diffusion, whereas the CO₂-membrane interaction is the pivotal factor in tuning CO₂ solubility. The nanopore of Y-doped in Nb₂CO₂ enhances CO₂ solubility showing a significant improvement in CO₂ solubility and permeance (7.88 × 10⁷ mol/m⁴∙Pa and 1.04 × 10⁻⁴ mol/s∙m² Pa). The results of this work reveal that metal atoms within the nanopore are the main reason for affecting solubility, which provides theoretical guidance for the application of nanoporous MXene in CO₂ separation.

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纳米多孔MXenes中CO2溶解度的革命性见解：CO2/CH4分离和渗透优化的原子尺度启示

基于溶解度-扩散机理，CO2溶解度对渗透率影响很大，因此确定影响CO2溶解度的关键因素对气体分离技术的发展至关重要。本文采用分子动力学模拟方法，探讨了影响CO2在二维纳米多孔M2CO2 （M=Sc, Ti， V, Cr， Y, Zr, Nb, Mo）中溶解度的主要因素。具体来说，革命性的见解系统地研究了二氧化碳-膜相互作用，二氧化碳溶解度和原子尺度因素在这种特定类型的纳米多孔MXene中的顺序相互作用。结果表明，纳米多孔Nb2CO2可达到100%的CO2/CH4选择性，Y2CO2的CO2渗透率为1.95 × 10−4 mol/s∙m2∙Pa。二维纳米多孔M2CO2的孔限直径影响CO2扩散的平均自由程，而CO2与膜的相互作用是调节CO2溶解度的关键因素。在Nb2CO2中掺杂y的纳米孔增强了CO2的溶解度，CO2的溶解度和渗透率显著提高（7.88 × 107 mol/m4∙Pa和1.04 × 10−4 mol/s∙m2∙Pa）。本研究结果揭示了纳米孔内金属原子是影响溶解度的主要原因，为纳米孔MXene在CO2分离中的应用提供了理论指导。

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来源期刊

Materials Today Physics Materials Science-General Materials Science

CiteScore

14.00

自引率

7.80%

发文量

284

审稿时长

15 days

期刊介绍： Materials Today Physics is a multi-disciplinary journal focused on the physics of materials, encompassing both the physical properties and materials synthesis. Operating at the interface of physics and materials science, this journal covers one of the largest and most dynamic fields within physical science. The forefront research in materials physics is driving advancements in new materials, uncovering new physics, and fostering novel applications at an unprecedented pace.