铁掺杂对于二氧化锰催化剂表面吸附机理的理论研究

Theoretical study on the adsorption mechanism of iron doping on the surface of manganese dioxide catalysts

摘要:

为了减少燃煤烟气中汞的排放，基于密度泛函理论并用第一性原理计算，研究了铁掺杂对于Hg，Cl和HgCl在MnO2催化剂表面的吸附状态．结果表明:Fe掺杂前后,Hg吸附到MnO2(110)表面均属于物理吸附作用，而C和HgCl都属于化学吸附作用；Hg,Cl和HgCl三种吸附质，均是优先吸附在MnO2催化剂的O吸附位点上．

Abstract:

In order to reduce the emission of mercury from coal-fired flue gas, the adsorption state of iron-doped Hg, Cl and HgCl on the surface of MnO2 catalyst was studied based on density functional theory and first-principles calculation. The results show that the adsorption of Hg on MnO2 surface before and after Fe doping belongs to physical adsorption, while C and HgCl are both chemical adsorption, and the three adsorbents are preferentially adsorbed on the O adsorption sites of the MnO2 catalyst.