Li-decorated graphdiyne for ultrahigh-performance CO2 capture and separation over N2

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

2 Scopus Citations
View graph of relations

Author(s)

  • Shuxian Wei
  • Shengyu Xu
  • Lu Wang
  • Sen Liu
  • Xiaokun Yue
  • Hongxu Fang
  • Siyuan Liu
  • Zhaojie Wang
  • Xiaoqing Lu

Detail(s)

Original languageEnglish
Article number124816
Journal / PublicationSeparation and Purification Technology
Volume326
Online published19 Aug 2023
Publication statusPublished - 1 Dec 2023

Abstract

The development of CO2 adsorbents with high adsorption and separation performances is important to solve severe environmental problems. Herein, two-dimensional graphdiyne acetylene rings doped with different concentrations of lithium atoms (1/2/6Li-GDYs) were introduced as potential adsorbents for CO2 capture and separation by using Grand Canonical Monte Carlo and Density Functional Theory methods. According to the structure analysis, Li atoms could stably bind to GDY with a binding energy of 1.04 – 2.77 eV/atom; 1/2/6Li-GDYs had high cohesive energy of 7.02 – 7.54 eV/atom. Electronic structure analysis confirmed the large charge transfer and strong interaction between Li atoms and GDY. The pore physical properties of Li-GDYs indicated that the pore volume, porosity, and pore size provided a favorable environment for CO2 adsorption. Among Li-GDYs, 2/6Li-GDYs exhibited an ultra-high CO2 adsorption capacity of 11.91 mmol/g at 298 K and 100 kPa, and was superior to other metal-modified adsorbents. The CO2/N2 selectivity in 1/2/6Li-GDYs reached ∼ 168, ∼311, and ∼ 1021 at 298 K and 100 kPa. Gas distribution analysis revealed a broad CO2 distribution consisting of multilayer adsorption peaks around Li and adjacent C atoms, illustrating the significant effect of Li and Li-connected C atoms on CO2 adsorption. Interaction analysis showed that Li doping enhanced the CO2-framework interaction more significantly than the N2-framework interaction, resulting in ultra-high CO2 adsorption capacity and CO2/N2 selectivity. The results of this work highlight 1/2/6Li-GDYs as ultrahigh-performance adsorbent materials for CO2 adsorption and separation over N2. © 2023 Elsevier B.V.

Research Area(s)

  • CO2/N2 adsorption and separation, Gas-framework interaction, Graphdiyne, Li doping

Citation Format(s)

Li-decorated graphdiyne for ultrahigh-performance CO2 capture and separation over N2. / Wei, Shuxian; Xu, Shengyu; Wang, Lu et al.
In: Separation and Purification Technology, Vol. 326, 124816, 01.12.2023.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review