Li-decorated β1-graphyne for high-performance CO2 capture and separation over N2

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

View graph of relations

Author(s)

  • Shengyu Xu
  • Shuxian Wei
  • Lu Wang
  • Sen Liu
  • Siyuan Liu
  • Zhaojie Wang
  • Tianfang Yang
  • Xiaoqing Lu

Detail(s)

Original languageEnglish
Article number154724
Journal / PublicationApplied Surface Science
Volume605
Online published31 Aug 2022
Publication statusOnline published - 31 Aug 2022

Abstract

The selective CO2 adsorption is of great significance to many energy and environment-related processes. Herein, CO2/N2 adsorption and separation in Li-doped 2D graphyne allotrope (β1-GY) were studied by using grand canonical Monte Carlo simulation and density(GCMC) functional theory approaches(DFT). The results showed that Li atoms were stably combined with β1-GY and the binding energy was −2.85−−3.60 eV, which ensured the structural stability of Li-doped β1-graphyne (Li-β1-GY) for CO2/N2 adsorption and separation. Different Li doping types were evaluated, and five Li-β1-GY structures were screened, including the a, b, c, ac, and bc structures. Li doping provided more adsorption sites and improved the CO2 adsorption performance. Among all Li-β1-GYs, the ac structure showed the best CO2 adsorption performance. The CO2 adsorption capacity of ac structure reached 11.10 mmol−1 g−1 at 298 K and 100 kPa, which was higher than the well-known metal–organic framework Mg-MOF-74 (∼8.60 mmol−1 g−1) under the same condition. At 298 K and 100 kPa, the CO2/N2 selectivity reached 354. The gas distribution confirmed that CO2 was adsorbed around the Li and C atoms and demonstrated the significant improvement of C atoms around Li atoms on the CO2 adsorption. The interaction analyses showed that Li doping enhanced the CO2-framework interaction more distinctively than the N2-framework interaction, leading to an ultra-high CO2 adsorption capacity and CO2/N2 selectivity. Results of this work highlighted Li-β1-GYs as promising materials for CO2/N2 adsorption and separation.

Research Area(s)

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

Citation Format(s)

Li-decorated β1-graphyne for high-performance CO2 capture and separation over N2. / Xu, Shengyu; Wei, Shuxian; Wang, Lu; Liu, Sen; Wang, Maohuai; Liu, Siyuan; Wang, Zhaojie; Yang, Tianfang; Lu, Xiaoqing.

In: Applied Surface Science, Vol. 605, 154724, 15.12.2022.

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