文献类型：期刊文献

英文题名：Enhanced gas adsorption performance of bilayer Ti3C2 MXenes by Na intercalation: a first-principles study

作者：Li, Linfeng[1];Yan, Yabin[1,2];Wang, Xiaoyuan[1,2]

机构：[1]East China Univ Sci & Technol, Sch Mech & Power Engn, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Shanghai Key Lab Intelligent Sensing & Detect Tech, Shanghai 200237, Peoples R China

年份：2025

卷号：27

期号：32

起止页码：17055

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20253318992434);WOS:【SCI-EXPANDED(收录号:WOS:001539070200001)】；

基金：This work was supported by National Natural Science Foundation of China (Grant No. 52275149).

语种：英文

外文关键词：Atoms - Carbon dioxide - Chemical bonds - Environmental technology - Gas adsorption - Gas permeable membranes - Gases - Photodissociation - Physisorption - Titanium - Titanium compounds

摘要：Gas adsorption technology plays a vital role in environmental remediation, energy storage, and industrial separation. Two-dimensional (2D) MXenes, particularly Ti3C2, have attracted increasing interest due to their tunable interlayer spacing and rich surface chemistry. In this study, first-principles calculations were used to investigate the gas adsorption behavior of bilayer Ti3C2 and the enhancement mechanisms introduced by Na intercalation. The results show that pristine Ti3C2 exhibits weak physisorption for NH3 and CO2, whereas Na intercalation significantly improves adsorption strength for NH3, CO2, H2, and O2 by modifying the electronic structure and increasing charge transfer. Differential charge density maps and Bader charge analysis reveal that Na atoms donate electrons to the Ti3C2 surface, enhancing polarization and electronic coupling with gas molecules. Notably, Na intercalation enables dissociative adsorption of O2 and increases H2 adsorption stability. This study uncovers the atomic-level mechanisms by which Na atoms enhance gas adsorption and offers theoretical guidance for the design of high-performance MXene-based materials for gas separation, sensing, and storage.