Adsorption of NO on Fe₃O₄(111) is studied by density functional theory (DFT) calculations. NO is preferably adsorbed atop the octahedral site which has a clearly higher adsorption energy than the tetrahedral site. The difference in adsorption energy correlates with differences in adsorption geometries and N-O stretch vibrations. The results are in good agreement with temperature programmed desorption (TPD) and reflection-adsorption IR spectroscopy (RAIRS) measurements and provide an explanation of the observation of only one vibrational mode despite two distinct TPD features.

中文翻译：

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NO在Fe ₃ O ₄（111）上的吸附

通过密度泛函理论（DFT）计算研究了NO在Fe ₃ O ₄（111）上的吸附。NO优选被吸附在八面体部位的顶部，该八面体部位的吸附能量明显高于四面体部位。吸附能的差异与吸附几何形状和NO拉伸振动的差异相关。结果与程序升温解吸（TPD）和反射吸收红外光谱（RAIRS）测量非常吻合，尽管有两种截然不同的TPD特征，但只能解释一种振动模式。