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Density functional theory study of hydrogenation of S to H2S on Pt–Pd alloy surfaces

机译：Pt-Pd合金表面氢化S至H2S氢化的密度泛函理论研究

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In this work, the adsorption of S-containing species (S, HS, and H _(2) S) and the hydrogenation of S on the Pt–Pd alloy were investigated by using the periodic density functional theory (DFT). The energy minimum of the adsorbed S, HS, and H _(2) S were identified to bind preferentially on the fcc, bridge and top sites, respectively. Compared to single metal surfaces, the adsorption energies of adsorbates were calculated to be larger on the Pt–Pd alloy surfaces and adsorbed preferably on the sites with a majority of Pt atoms. The reaction pathways and energy profiles for the conversion of adsorbed S and H into gas phase H _(2) S were determined. The results showed that both the S + H and HS + H reactions on Pt–Pd alloy surfaces were endothermic. The energy for the overall reaction on Pt–Pd alloy surfaces decreased significantly by 0.30–0.55 eV compared to pure Pt(111) surface. In addition, the energy barrier on Pt–1Pd(111) (one Pt atom was replaced by Pd atom on Pt(111) surface) was lower than that on other studied alloy surfaces. The above characteristics revealed that the hydrogenation of S to H _(2) S was easier on Pt–1Pd(111) surface than on the other alloy surfaces. The partial density of states was utilized to illustrate the interaction mechanisms between S-containing species and surface atoms.
机译：在这项工作中，通过使用周期性密度函数理论（DFT）研究了含S，Hs和H _（2）S）的吸附和S对Pt-Pd合金的氢化。鉴定吸附的S，HS和H _（2）S的能量最小，分别在FCC，桥和顶部位点上优先结合。与单金属表面相比，计算吸附剂的吸附能量在Pt-Pd合金表面上较大，并且优选在具有大多数Pt原子的位点上吸附。测定了将吸附的S和H转化为气相H _（2）S的反应途径和能量曲线。结果表明，S + H和HS + H对Pt-Pd合金表面的反应都是吸热的。与纯PT（111）表面相比，Pt-Pd合金表面上整体反应的能量显着降低0.30-0.55eV。另外，Pt-1PD（111）的能量屏障（Pt（111）表面上的Pd原子替代一个Pt原子）低于其他研究的合金表面。上述特征揭示了S至H _（2）S的氢化比在其他合金表面上的PT-1PD（111）表面上更容易。各种态的部分密度用于说明含S种类和表面原子之间的相互作用机制。

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