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-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 meschanism 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. [ABSTRACT FROM AUTHOR]