掺杂剂
X射线光电子能谱
材料科学
密度泛函理论
X射线吸收光谱法
费米能级
薄膜
兴奋剂
吸收光谱法
价(化学)
钴
光电发射光谱学
电子结构
结合能
化学物理
分析化学(期刊)
化学
电子
纳米技术
计算化学
原子物理学
化学工程
光电子学
物理
有机化学
冶金
量子力学
色谱法
工程类
作者
Astrid Alí,Eduardo Cisternas,Fernando Stavale,E. Annese
摘要
In this study, we have prepared and investigated the electronic properties of a new and promising cobalt doped Mn3O4 oxide surface by site-selective and element-sensitive X-ray-absorption (XAS) and photoemission spectroscopy (XPS and resonant PES) combined with density functional theory (DFT) calculations. The crystallinity of both pristine and Co doped thin films was ensured by low energy electron diffraction measurements, in which similar diffraction patterns were obtained for both films suggesting the inclusion of the dopant species within the crystalline Mn3O4 thin film. According to our combined experimental data and theoretical calculation results, XAS measurements and replace energy calculations could identify Co impurities adopting preferentially a 2+ oxidation state substituting a Mn2+ cation on tetrahedral sites (80%) as well as the Mn3+ on octahedral sites (20%). Direct evidence of these findings could be found by comparing the pristine Mn3O4 electron absorption and photoemission spectral features with those of the doped ones. For instance, the formation of oxygen vacancies related to the formation of Co2+ in an octahedral site could be directly observed. Remarkably, the valence band spectrum of Co-Mn3O4 thin films presents additional spectral features close to the Fermi edge that can be directly attributed to Co states when compared to the PDOS obtained by the DFT calculations. It is noteworthy that the formation and stabilization of these Co dopant species in the host Mn3O4 surface could potentially affect and obviously modulate its capability for adsorption of molecular species and transfer of electrons, which makes the cobalt doped Mn3O4 surface potentially promising for catalytic applications.
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