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为探究煤层中硫化氢的吸附性质,建立山西铁新含硫化氢煤表面分子模型,利用软件Gaussian09,通过密度泛函理论(DFT)在B3LYP/6-311G上计算煤表面分子与H2S、CO2、CH4、N2气体分子的吸附能.进一步模拟了硫化氢和甲烷混合气体共存条件下,二者的依存关系.结果表明:煤吸附硫化氢的吸附能为2.230 k J/mol,键长、键角均无变化,表明煤对硫化氢存在吸附,且为物理吸附;煤对四种气体吸附能力依次为CO2>CH4>N2>H2S,硫化氢为弱吸附气体;硫化氢的存在促进煤对甲烷的吸附;煤对硫化氢和甲烷混合气体的吸附能大于煤对单个气体的吸附能.
In order to explore the adsorption properties of H2S in coal seam, a molecular model of H2S, H2S and CO2 on coal surface was established by software Gaussian09 on B3LYP / 6-311G by density functional theory (DFT) CH4 and N2 gas molecules.The dependence of H2S and methane on the coexistence of H2S and methane was also simulated.The results showed that the adsorption energy of H2S adsorbed by coal was 2.230 kJ / mol, the bond length, bond angle The results showed that the coal adsorbed hydrogen sulfide and was physically adsorbed. The adsorption capacities of coal on four gases were CO2> CH4> N2> H2S, and H2S was weakly adsorbed gas. The presence of H2S promoted coal to methane Adsorption; coal on hydrogen sulfide and methane mixed gas adsorption energy greater than the adsorption of coal on a single gas.