The interaction of small gas molecules as H2, N2, CO, H2S, NH3, SO2 and CH4 on Li-functionalized graphitic carbon nitride was investigated by using the density functional theory, to explore their gas adsorption properties. The calculated Eads values of all gas molecules on [Li g-C3N4]+ show that these gas molecules present favourable interaction with the lithium atom coordinated on the sheet. NH3 and SO2 molecules present strong interactions, with Eads values of −18.60 and −9.50 kcal mol−1. The natural bond orbital analysis indicates that donor orbitals belong to the lone pairs of oxygen, nitrogen, sulphur and carbon atoms from SO2, N2, NH3, H2S, CO molecules, and acceptor orbitals (LP*) from the lithium atom. Computational studies suggest that H2, N2, CO, H2S, NH3, SO2 and CH4 molecules on [Li g-C3N4]+ present physisorption.

中文翻译：

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通过密度泛函理论研究 H2、N2、CO、H2S、NH3、SO2 和 CH4 在锂官能化石墨碳氮化物上的吸附

使用密度泛函理论研究了小气体分子如 H2、N2、CO、H2S、NH3、SO2 和 CH4 在锂官能化石墨氮化碳上的相互作用，以探索它们的气体吸附性能。[Li g-C3N4]+ 上所有气体分子的计算 Eads 值表明这些气体分子与片材上配位的锂原子表现出良好的相互作用。NH3 和 SO2 分子呈现强相互作用，Eads 值为 -18.60 和 -9.50 kcal mol-1。自然键轨道分析表明，供体轨道属于来自 SO2、N2、NH3、H2S、CO 分子的氧、氮、硫和碳原子的孤对电子，以及来自锂原子的受体轨道 (LP*)。计算研究表明 [Li g-C3N4]+ 上的 H2、N2、CO、H2S、NH3、SO2 和 CH4 分子存在物理吸附。