The adsorption of CO₂ and CH₄ on graphitic carbon nitride (g-C₃N₄) functionalized with four boron atoms (g-C₄₃N₄B₄) were investigated by using the density functional theory for adsorption and separation of the CO₂/CH gas molecules. The calculated E_ads values showed that the CO₂ molecule, in comparison with the CH₄ molecule, has favorable interaction with the boron cluster hosted in the sheet. The capacity of adsorption of the g-C₃N₄B₄ complex with other small gas molecules (C₂H₄, H₂, NH₃, and SO₂) was also studied observing chemisorption for the H₂ molecule. The computational studies revealed physisorption and selectivity of CO₂ molecule over CH₄ on the sheet. This material could serve as promising adsorbent of CO₂ and for natural gas purification.

中文翻译：

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用四个硼原子官能化的石墨化氮化碳，用于吸附和分离CO 2 / CH 4：DFT计算

CO的吸附₂和CH ₄上石墨氮化碳（GC ₃ Ñ ₄）官能化具有四个硼原子（GC _{4 3} Ñ ₄乙₄）通过使用密度泛函理论的CO的吸附和分离进行了研究₂ / CH气体分子。计算出的E _ads值表明，与CH ₄分子相比，CO ₂分子与片中的硼簇具有良好的相互作用。gC ₃ N ₄ B ₄的吸附能力还研究了与其他小气体分子（C ₂ H ₄，H ₂，NH ₃和SO ₂）形成的配合物，观察到H ₂分子的化学吸附。计算研究表明，CO ₂分子在片材上对CH _4的物理吸附和选择性。该材料可以用作有前途的CO ₂吸附剂并用于天然气净化。