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首页> 外文期刊>RSC Advances >Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study
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Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

机译：六方LaCoO 3 （0 0 1）表面上NO分子的吸附特性：密度泛函理论研究

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Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory. There were two types of terminal configurations for the LaCoO3 (0 0 1) surface: CoO2- and LaO-terminated. We used the calculated adsorption energy, Mulliken and Hirshfeld charge analysis, the electron density difference and projected density of states analysis methods to determine the electronic and chemical properties of NO adsorbed on LaCoO3. We found that the Co-d and N-p orbitals played primary roles during electron transfer for NO adsorption on CoO2-terminated LaCoO3, and the O-p and N-p orbitals during the electron transfer for NO adsorption on LaO-terminated LaCoO3. Therefore, we assert that the optimal adsorption configuration is Co–NO (N-end of NO on adsorption CoO2–LaCoO3).
机译：通过密度泛函理论研究了六种类型的吸附构型以及两个不同的NO在LaCoO 3 上的吸附位置。 LaCoO 3 （0 0 1）表面有两种端子配置：CoO 2 -和LaO终止。利用计算出的吸附能，Mulliken和Hirshfeld电荷分析，电子密度差和状态投影密度分析方法确定LaCoO 3 。我们发现，Co-d和Np轨道在电子转移过程中对NO吸附在CoO 2 端接的LaCoO 3 上起主要作用。 ，以及电子转移过程中的Op和Np轨道，用于NO吸附在LaO终止的LaCoO 3 上。因此，我们断言最佳吸附构型为Co–NO（吸附CoO 2 –smallLaCoO 3 时NO的N端。 ）。

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