Density Functional Theory (DFT) simulations have been performed to study ethanol anaerobic oxidation at 10-atom binary gold–palladium clusters with varying compositions, ranging from 0% to 100% gold content. For each case, we have studied the loss of two hydrogen atoms, the desorption of acetaldehyde, and recombination of hydrogen into gas-phase H₂. The results show that alloying produces sizable changes in the reaction barriers and in the stability of the intermediate species, which are related to different intrinsic reactivities of palladium and gold.

中文翻译：

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从头开始研究二元AuPd纳米催化剂上的乙醇脱氢

已经进行了密度泛函理论（DFT）模拟，以研究10原子二元金-钯簇中乙醇的厌氧氧化，其组成的变化范围是金含量从0％到100％。对于每种情况，我们都研究了两个氢原子的损失，乙醛的解吸以及氢重组为气相H _2的过程。结果表明，合金化在反应势垒和中间物种的稳定性方面产生了很大的变化，这与钯和金的不同固有反应性有关。