By performing density functional theory calculations, the adsorption configurations of formic acid and possible reaction pathway for HCOOH oxidation on PtPd(111) surface are located. Results show that CO2 is preferentially formed as the main product of the catalytic oxidation of formic acid. The formation of CO on the pure Pd surface could not possibly occur during formic acid decomposition on the PtPd(111) surface owing to the high reaction barrier. Therefore, no poisoning of catalyst would occur on the PtPd(111) surface. Our results indicate that the significantly increased catalytic activity of bimetallic PtPd catalyst towards HCOOH oxidation should be attributed to the reduction in poisoning by CO.

中文翻译：

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PtPd(111)表面甲酸氧化的理论研究

通过密度泛函理论计算，确定了甲酸的吸附构型和 HCOOH 在 PtPd(111) 表面氧化的可能反应途径。结果表明，CO2 优先作为甲酸催化氧化的主要产物形成。由于高反应势垒，在 PtPd(111) 表面的甲酸分解过程中不可能在纯 Pd 表面形成 CO。因此，PtPd(111) 表面不会发生催化剂中毒。我们的结果表明，双金属 PtPd 催化剂对 HCOOH 氧化的催化活性显着增加应归因于 CO 中毒的减少。