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<p>With the development of society, reducing CO<sub>2</sub> emissions through CO<sub>2</sub> capture and separation technology has become crucial. Here, a two-dimensional carbonaceous structure CM composed of 16 carbon atoms is used as the substrate, then doping five S-block metal atoms (Li, Na, K, Mg, Ca) to form the structure SBM-CM for CO<sub>2</sub> capture and separation. This study analyzes the structural stability, pore characteristics, electronic structures, CO₂ adsorption and separation capacity, the interaction between gas and structure, and gas distribution of SBM-CM. The findings reveal that five SBM-CM have binding energy ranging from − 2.54 to − 0.23&#xa0;eV and high cohesive energy ranging from 6.78 to 7.00&#xa0;eV/atom The Ca-CM structure showed high CO₂ adsorption capacity of 8.59&#xa0;mmol/g and high selectivity of ~ 502 over N<sub>2</sub> and ~ 894 over CH<sub>4</sub> at 298&#xa0;K and 1.0&#xa0;bar. These results underscore the potential of SBM-CM as an ultra-high-performance CO<sub>2</sub> adsorbent material.</p>

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Alkali/alkaline earth metal-doped 2D carbonaceous materials for ultra-high CO2 capture and separation

  • 期刊论文

  • 发表日期：

    2025年5月31日

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  • Ziyi Han,
  • Tiantian Qiao,
  • Hongyu Pan,
  • Zishuo Zhang,
  • Sainan Zhou,
  • Xiaoqing Lu,
  • Yongqing Li

摘要

With the development of society, reducing CO2 emissions through CO2 capture and separation technology has become crucial. Here, a two-dimensional carbonaceous structure CM composed of 16 carbon atoms is used as the substrate, then doping five S-block metal atoms (Li, Na, K, Mg, Ca) to form the structure SBM-CM for CO2 capture and separation. This study analyzes the structural stability, pore characteristics, electronic structures, CO₂ adsorption and separation capacity, the interaction between gas and structure, and gas distribution of SBM-CM. The findings reveal that five SBM-CM have binding energy ranging from − 2.54 to − 0.23 eV and high cohesive energy ranging from 6.78 to 7.00 eV/atom The Ca-CM structure showed high CO₂ adsorption capacity of 8.59 mmol/g and high selectivity of ~ 502 over N2 and ~ 894 over CH4 at 298 K and 1.0 bar. These results underscore the potential of SBM-CM as an ultra-high-performance CO2 adsorbent material.