School of Materials Science and Engineering,Anhui University of Science & Technology,Huainan　 232001,China

为探索阳离子胺盐和季铵盐在高岭石表面的吸附机理,构建了CH6N+（伯胺阳离子）、C2H8N+（仲胺阳离子）、C3H10N+（叔胺阳离子）及C4H12N+（季铵阳离子）4种不同胺/铵阳离子构型,并采用密度泛函理论对4种阳离子在高岭石（001）面的吸附进行模拟计算。模拟结果表明,4种阳离子CH6N+,C2H8N+,C3H10N+及C4H12N+在高岭石（001）面都能发生稳定吸附,其较为稳定构型的吸附能分别-125.385,-126.154,-128.654和-109.711 k J/mol;但3种胺阳离子与季铵阳离子的吸附机理不同:胺阳离子在高岭石（001）面的吸附是静电引力和氢键的共同作用,季铵阳离子则只通过静电引力作用与高岭石（001）面发生吸附。静电引力作用是导致不同胺/铵阳离子在高岭石（001）发生吸附的主导作用。

To explore the adsorption mechanism of the cationic amine salts and quaternary ammonium salts on kaolinite surfaces,the authors built four configurations of amine / ammonium cations of CH6 N+(Amine cation),C2 H8 N+(Second- ary amine cation),C3 H10 N+(Tertiary amine cation) and C4 H12 N+ ( Quaternary ammonium cation). Also,the adsorp- tions of these four cations on kaolinite (001) surface were calculated using DFT (Density functional theory). The cal- culation results indicate that the four cations of CH6 N+ ,C2 H8 N+ ,C3 H10 N+ and C4 H12 N+ could be favorably adsorbed on kaolinite (001) surface, and the adsorption energies of the more stable configuration of these four cations are 125． 385,-126． 154,-128． 654 and -109. 711 kJ / mol,respectively. However,the mechanism of three amine cations and quaternary ammonium cation adsorption on kaolinite (001) surface are different,where the amine cations are ad- sorbed on kaolinite (001) surfaces through both electrostatic attraction and hydrogen bonds while the quaternary am- monium cation only through the electrostatic attraction. The electrostatic attraction plays the main role in different a- mine / ammonium cations adsorption on kaolinite (001) surface.

国家自然科学基金资助项目(51474011)；安徽省自然科学基金资助项目(1508085QE90)；中国博士后科学基金资助项目(2014M561810)；

Chen Jun,Min Fanfei,Liu Lingyun,et al. DFT calculations of different amine / ammonium cations adsorption on kaolinite (001) surface [J]. Journal of China Coal Society,2016,41(12):3115-3121.