Using first principles method we report the CO oxidation behaviour of Al-Au nano-composites in three different size ranges: Al₆Au₈, Al₁₃Au₄₂ and a periodic slab of Al-Au(111) surface. The clusters prefer enclosed structures with alternating arrangement of Al and Au atoms, maximising Au^δ--Al^δ+ bonds. Charge distribution analysis suggests the charge transfer from Al to Au atoms, corroborated by the red shift in the density of states spectrum. Further, CO oxidation on these nano-composite systems was investigated through both Eley -Rideal and Langmuir Hinshelwood mechanism. While, these clusters interact with O₂ non-dissociatively with an elongation of the O-O bond, further interaction with CO led to formation of CO₂ spontaneously. On contrary, the CO₂ evolution by co-adsorption of O₂ and CO molecules has a transition state barrier. On the basis of the results it is inferred that nano-composite material of Al-Au shows significant promise toward effective oxidative catalysis

使用第一原理方法，我们报告了Al-Au纳米复合材料在三种不同尺寸范围内的CO氧化行为：Al ₆ Au ₈，Al ₁₃ Au ₄₂和Al-Au（111）表面周期性平板。团簇优选具有交替排列的Al和Au原子的封闭结构，从而使^Auδ-- Alδ ⁺键最大化。电荷分布分析表明，电荷从Al转移到Au原子，这被状态密度谱中的红移所证实。此外，还通过Eley-Rideal和Langmuir Hinshelwood机理研究了这些纳米复合系统上的CO氧化。而这些簇与O ₂相互作用随着OO键的延伸而非解离，与CO的进一步相互作用导致自发形成CO ₂。相反，通过O ₂和CO分子的共同吸附而放出的CO ₂具有过渡态势垒。根据结果​​，可以推断出Al-Au的纳米复合材料对有效的氧化催化具有显着的前景。