水合氢离子在黏土矿物颗粒表面的吸附造成界面性质的变化,进而影响溶液中的金属离子吸附。为揭示水合氢离子在黏土矿物表面的吸附机理,采用密度泛函理论方法对水合氢离子（H3O+）在伊利石（001）面和（010）面上的吸附进行模拟计算。结果表明:吸附在（001）面硅氧环上方的水分子易获得质子,H3O+优先吸附于硅氧环空穴上方。（010）面的≡Al—OH易从H3O+获得质子,水分子与H3O+存在竞争吸附; H3O+与（001）面间的静电作用强于（010）面,而氢键作用弱于（010）面,在（010）面的吸附稳定性强于（001）面;水分子的存在削弱H3O+与表面的氢键作用,然而对静电作用影响不大。从H3O+与伊利石表面微观吸附机理出发,H3O+的吸附增加界面水分子的活性,金属阳离子在表面的吸附可能更倾向于与活性水分子先发生配位作用。

The adsorption of H3 O+ on clay mineral surface influences the clay-water interface properties,which in turn affects the adsorption of metal ions. The adsorption of H3 O+ on illite (001) and (010) surfaces has been simulated u- sing DFT method. The results show that on illite (001) surface,H2 O adsorbed on Si—O atoms ring easily obtains a proton,and H3 O+ prefers to adsorb above the holes of the Si—O atoms ring. On illite (010) surface,≡Al—OH can get one proton from H3 O+ easily,and there is a competitive adsorption between H2 O and H3 O+ . The electrostatic inter- action of H3 O+ with (001) surface is stronger than that with (010) surface,while the hydrogen bonding of H3 O+ with (001) surface is weaker than that with (010) surface. The adsorption of H3 O+ on the (010) surface is stronger than that on the (001) surface. The presence of H2 O weakens the hydrogen bonding between H3 O+ and the surfaces,but hardly effects on electrostatic interactions. The study concludes that H3 O+ can increase the activity of the interfacial H2 O to promote the interaction of metal cations with the activated interfacial H2 O.