Au core and Pd shell supported on carbon structure Au@Pd/C can cleave the C–C bond of ethanol molecules leading to the production of a relatively high amount of CO₂ when compared with Pd/C electrocatalyst as the attenuated total reflectance - Fourier transform infrared (ATR-FTIR) experiment shows. Density functional theory (DFT) calculations showed that this could be explained by the oxidation of CO species adsorbed into Pd sites that has a modified electronic structure compared with Pd/C. In terms of DFT analysis, the highest thermodynamical stability of CO in Pd shell with Au core atoms, when compared with Pd/C is because of the increase of virtual orbital states near Fermi level that can be occupied by valence electrons of CO molecule. The d-band center shift is experimentally verified using the valence band X-ray photoelectron spectroscopy and theoretically predicted by the Generalized Koopmans’ Theorem. Besides that, Au@Pd/C electrocatalyst has a better electrochemical activity when compared with Pd/C.

Au核和负载在碳结构上的Pd壳Au @ Pd / C可以裂解乙醇分子的C–C键，从而产生相对大量的CO ₂当与Pd / C电催化剂进行比较时，作为衰减的全反射率-傅立叶变换红外（ATR-FTIR）实验显示。密度泛函理论（DFT）计算表明，这可以用吸附在Pd位上的CO物种的氧化来解释，该Pd位与Pd / C相比具有修饰的电子结构。在DFT分析方面，与Pd / C相比，具有Au核原子的Pd壳中CO的最高热力学稳定性是因为费米能级附近的虚拟轨道态的增加可以被CO分子的价电子占据。d波段中心偏移通过价带X射线光电子能谱进行了实验验证，并通过广义Koopmans定理从理论上进行了预测。除此之外，与Pd / C相比，Au @ Pd / C电催化剂具有更好的电化学活性。