本征及掺杂磷烯对2,3,7,8-TCDD吸附机理的计算模拟研究

2,3,7,8-四氯二苯并对二噁英(2,3,7,8-TCDD)是二噁英家族中危害人类和环境最显著的一种.设计一种高效，灵敏的吸附剂来检测和去除2,3,7,8-TCDD对人类和环境的影响是亟需解决的问题.本研究利用基于密度泛函理论(DFT)的计算模拟方法探索了本征磷烯对2,3,7,8-TCDD的吸附机理，并详细考察了掺杂Ti, Fe, Ca, Al金属原子后磷烯对2,3,7,8-TCDD吸附的影响.研究结果表明2,3,7,8-TCDD初始构型会影响磷烯对其吸附，当平躺于磷烯表面时有较大的吸附.而且掺杂金属原子的磷烯对2,3,7,8-TCDD的吸附也存在较大的影响，掺杂金属原子均增大了磷烯对2,3,7,8-TCDD的吸附，其中Ca掺杂磷烯>Fe掺杂磷烯>Ti掺杂磷烯>Al掺杂磷烯.研究结论对于2,3,7,8-TCDD的处理带来了新的思考方向，有望为二噁英的检测和去除提供有用的理论指导.

Computer simulation studies on adsorption mechanism of 2,3,7,8-TCDD and intrinsic and doped phosphorenes

2,3,7,8-tetrachlorodibenzo-p-dioxin (2,3,7,8-TCDD) is one of the most significant one in dioxin families that harms humans and environment. It is an urgent problem to design an efficient and sensitive adsorbent in order to detect and remove the effects of 2,3,7,8-TCDD on humans and the environment. In this study, the first-principles method based on density Functional theory (DFT) was used to explore the adsorption mechanism of 2,3,7,8-TCDD on intrinsic phosphorene, and the effect of doping Ti, Fe, Ca, Al metal atoms into intrinsic phosphorene on the 2,3,7,8-TCDD adsorption was investigated in detail. The results demonstrated that the initial configuration of 2,3,7,8-TCDD affects the adsorption, and the adsorption is greater when lying flat on the intrinsic phosphorene surface. Moreover, the doping of metal atoms also has a great influence on the adsorption of 2,3,7,8-TCDD on the phosphorene surface. The metal atoms doping increases the adsorption between intrinsic phosphorene and 2,3,7,8-TCDD. Ca doped phosphorene > Fe doped phosphorene > Ti doped phosphorene > Al doped phosphorene. The conclusion brings new thinking for the treatment of 2,3,7,8-TCDD and is expected to provide useful theoretical guidance for the detection and removal of dioxins.