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首页> 外文期刊>RSC Advances >Adsorption of aromatics on the (111) surface of PtM and PtM3 (M = Fe, Ni) alloys
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Adsorption of aromatics on the (111) surface of PtM and PtM3 (M = Fe, Ni) alloys

机译：PtM和PtM3（M = Fe，Ni）合金（111）表面上芳烃的吸附

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摘要

The adsorption of benzene and phenol was studied on PtM and PtM3 (111) surfaces, with M being either Ni or Fe. Under vacuum, the most favorable near surface structures showed an enrichment in Pt over the M species. An analysis of the electronic structure of the metal species in the clean surfaces with different near surface structures was done with the d-band model and showed that the Pt's d-states are significantly shifted away from the Fermi level due to the Pt-M interactions while the M species' d-states were less affected, with Ni's d-band shifting closer to the Fermi level and Fe's d-band shifting away from the Fermi level. The adsorption of aromatics, benzene and phenol, on several near surface structures for the PtM and PtM3 (111) surfaces showed that higher surface M concentrations resulted in a stronger adsorption due to the larger amount of charge transferred between the adsorbate and surface. However, compared to the adsorption of benzene and phenol on monometallic surfaces, the adsorption of these species on the PtM and PtM3 (111) surfaces was significantly weakened. Overall, our results show that the observed behavior of these Pt/Fe and Pt/Ni alloys is similar to that seen for the previously studied Pd/Fe surfaces. Furthermore, balancing the weakly adsorbing Pt surface species with the more strongly interacting Fe or Ni species can lead to the tailored adsorption of aromatics with applications in both hydrodeoxygenation and hydrogenation reactions by increasing the desorption rate of wanted aromatic products.
机译：研究了苯和苯酚在PtM和PtM3（111）表面的吸附，其中M为Ni或Fe。在真空下，最有利的近表面结构显示出M物种中Pt富集。使用d波段模型对具有不同近表面结构的清洁表面中的金属物种的电子结构进行了分析，结果表明，由于Pt-M相互作用，Pt的d态明显偏离了费米能级。而M物种的d状态受到的影响较小，其中Ni的d波段移向费米能级附近，而Fe的d波段移离费米能级。在PtM和PtM3（111）表面的几个近表面结构上芳烃，苯和苯酚的吸附表明，较高的表面M浓度会导致较强的吸附，这是由于在吸附物和表面之间转移的电荷量较大。但是，与苯和苯酚在单金属表面上的吸附相比，这些物质在PtM和PtM3（111）表面上的吸附明显减弱。总的来说，我们的结果表明，这些Pt / Fe和Pt / Ni合金的观察到的行为类似于先前研究的Pd / Fe表面的观察到的行为。此外，将吸附较弱的Pt表面物质与相互作用更强的Fe或Ni物质平衡，可以通过提高所需芳族产品的解吸速率，在加氢脱氧和氢化反应中应用定制的芳烃吸附。

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