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选取MnO(111)、(110)及(001)晶面超晶胞做为反应表面模型,运用DFT中GGA的PBE方法,探讨了NO及NH3分子在MnO(111)、MnO(110)、MnO(001)面上的吸附行为,结果表明,NO及NH3均在MnO(111)面的top-Mn位上较易吸附,且NO吸附能较大。通过Mulliken布局数及态密度分析发现,在NO及NH3的吸附过程中,气体分子与吸附衬底之间发生了较强的相互作用。NO吸附时电子从衬底转移到N原子上,得到NO-阴离子结构,而NH3吸附后电子则从N原子转移到衬底上。Mn原子通过3d、4s轨道与NO及NH3中的N形成了化学键,使吸附更加稳定。
The supercell cells of MnO (111), (110) and (001) planes were selected as reaction surface models. The effects of NO and NH3 molecules on MnO (111), MnO (001) surface. The results show that both NO and NH3 are more easily adsorbed on the top-Mn sites of MnO (111) surface, and NO adsorption energy is larger. Mulliken layout number and state density analysis found that there was a strong interaction between the gas molecules and the adsorbed substrate during the adsorption of NO and NH3. NO adsorbed electron transfer from the substrate to the N atom, get NO-anion structure, and NH3 adsorption electron transfer from N atoms to the substrate. Mn atoms form chemical bonds with NO and N in NH3 through 3d, 4s orbit, making the adsorption more stable.