Adsorption of CO, NH3 and O2 on Fe site of La0.875Sr0.125FeO3 (0 1 0) surface by density function theory calculation
Adsorption of CO, NH3 and O2 on Fe site of La0.875Sr0.125FeO3 (0 1 0) surface by density function theory calculation
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DOI：
10.1016/j.apsusc.2010.10.034
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发表时间：
2011-01
影响因子：
6.7
通讯作者：
Lihui Sun;H. Qin;Feng Gao;E. Cao;Kaifeng Fan;Jifan Hu
中科院分区：
文献类型：
--
作者：
Lihui Sun;H. Qin;Feng Gao;E. Cao;Kaifeng Fan;Jifan Hu
基于密度泛函理论(DFT)和自旋极化广义梯度近似(GGA)研究了CO、NH3和O2气体分子在La0.875Sr0.125FeO3(010)表面Fe位上的吸附。推导了这些分子在La0.875Sr0.125FeO3(010)表面Fe位点上的最佳吸附方向和吸附能。结果表明，C-down 对 CO、N-down 对 NH3 的吸附构型是稳定的。对于O2分子的吸附，氧分子与La0.875Sr0.125FeO3(010)表面之间夹角约为120°的模式是稳定的。
The adsorption of CO, NH3and O2gas molecules on Fe site of La0.875Sr0.125FeO3(010) surface has been investigated based on the density functional theory (DFT) with the spin polarized generalized gradient approximation (GGA). The optimal adsorption orientations as well as the adsorption energies for these molecules adsorption on Fe site of La0.875Sr0.125FeO3(010) surface are derived. Results show that adsorption configurations with C-down for CO, N-down for NH3are stable. For the O2molecule adsorption, the mode with an angle about 120° between the oxygen molecule and La0.875Sr0.125FeO3(010) surface is stable.