In the work, the catalytic performance and reaction mechanism of methanol oxidation reaction(MOR) are studied for the bimetallic Pd_xCu_y and Pd_xNi_y catalysts in alkaline solution. The results reveal that the Pd₁Ni₁/C and Pd₁Cu₁/C bimetallic catalysts exhibit high catalytic activity 4.1 and 3.9 times higher than that of the commercial Pd/C catalyst. Combined with the X-ray diffraction (XRD), High-resolution transmission electron microscopy(HRTEM) and X-ray photoelectron spectroscopy (XPS) analysis, the charge transfer between Pd and Cu(or Ni) alters the electron density of Pd and enhances the anti-CO poisoning ability, which is confirmed by DFT (Density Functional Theory) calculations. The CO binding energy is weakened on various bimetallic surfaces compared with that on Pd(111), consistent with experimental results. A linear relationship exists between the CO binding energy and the catalytic activity on the bimetallic catalysts, indicating that the CO binding energy may be the potential descriptor for MOR in alkaline media.

在工作中，研究了碱性溶液中双金属Pd _x Cu _y和Pd _x Ni _y催化剂的甲醇氧化反应（MOR）的催化性能和反应机理。结果表明，Pd ₁ Ni ₁ / C和Pd ₁ Cu ₁/ C双金属催化剂的催化活性比市售Pd / C催化剂高4.1倍和3.9倍。结合X射线衍射（XRD），高分辨率透射电子显微镜（HRTEM）和X射线光电子能谱（XPS）分析，Pd和Cu（或Ni）之间的电荷转移会改变Pd的电子密度并增强抗CO中毒能力，通过DFT（密度泛函理论）计算得到证实。与Pd（111）相比，在各种双金属表面上的CO结合能都减弱了，与实验结果一致。CO结合能与双金属催化剂上的催化活性之间存在线性关系，表明CO结合能可能是碱性介质中MOR的潜在描述符。