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<p>As a major greenhouse gas, CO<sub>2</sub> significantly contributes to environmental challenges, necessitating advanced capture and separation technologies to mitigate emissions. Herein, we systematically explore CO<sub>2</sub> capture and separation using a two-dimensional C<sub>2</sub>O framework, specifically constructing C<sub>2</sub>X and Li-doped C<sub>2</sub>X (X = O, N, CH, B) through Li doping and coordination environment modifications. The study comprehensively analyzes structural stability, pore characteristics, electronic properties, CO<sub>2</sub> adsorption capacity and separation performance, gas-structure interactions, and CO<sub>2</sub> spatial distribution patterns within both C<sub>2</sub>X and Li-C<sub>2</sub>X systems. Results demonstrate that Li-C<sub>2</sub>X structures exhibit significantly enhanced binding energies of − 1.75 to − 7.81&#xa0;eV and cohesive energies of 5.91 to 6.77&#xa0;eV/atom, attributable to the optimized coordination environment promoting strong interactions. Li–C<sub>2</sub>B achieves an exceptional CO<sub>2</sub> adsorption capacity of 12.60&#xa0;mmol/g at 298&#xa0;K and 1.0&#xa0;bar, along with high selectivity for CO<sub>2</sub> over N<sub>2</sub> of ~ 593 and CH<sub>4</sub> of ~ 2109. These results are from the modified coordination environment and Li incorporation. Analyses of CO<sub>2</sub> spatial arrangements confirm that electropositive Li atoms, engaging in interactions with electronegative O atoms of CO<sub>2</sub>, facilitating vertical configurations and compact distributions. These results underscore the ultra-high-performance potential of Li-C<sub>2</sub>X adsorbents, where coordination environment refinement synergistically enhances CO<sub>2</sub> capture and separation efficacy.</p> Graphical abstract <p></p>

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Enhanced CO2 capture and separation in two-dimensional carbonaceous materials through Li metal doping and coordination environment modification

  • 期刊论文

  • 发表日期：

    2026年2月5日

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

摘要

As a major greenhouse gas, CO2 significantly contributes to environmental challenges, necessitating advanced capture and separation technologies to mitigate emissions. Herein, we systematically explore CO2 capture and separation using a two-dimensional C2O framework, specifically constructing C2X and Li-doped C2X (X = O, N, CH, B) through Li doping and coordination environment modifications. The study comprehensively analyzes structural stability, pore characteristics, electronic properties, CO2 adsorption capacity and separation performance, gas-structure interactions, and CO2 spatial distribution patterns within both C2X and Li-C2X systems. Results demonstrate that Li-C2X structures exhibit significantly enhanced binding energies of − 1.75 to − 7.81 eV and cohesive energies of 5.91 to 6.77 eV/atom, attributable to the optimized coordination environment promoting strong interactions. Li–C2B achieves an exceptional CO2 adsorption capacity of 12.60 mmol/g at 298 K and 1.0 bar, along with high selectivity for CO2 over N2 of ~ 593 and CH4 of ~ 2109. These results are from the modified coordination environment and Li incorporation. Analyses of CO2 spatial arrangements confirm that electropositive Li atoms, engaging in interactions with electronegative O atoms of CO2, facilitating vertical configurations and compact distributions. These results underscore the ultra-high-performance potential of Li-C2X adsorbents, where coordination environment refinement synergistically enhances CO2 capture and separation efficacy.

Graphical abstract