The interaction and adsorption of NOx(x=1,2) gas molecules on the Al(111) surface were investigated by the density functional theory (DFT) method. The adsorption structures, energies, charge transfer, and density of states (DOS) of the adsorbed NO, NO₂ on the Al(111) were studied. The O, O′-bridge NO2∗ and the N, O-hcp NO^* configurations are the most stable configurations of all the adsorption structures. The Bader charge analysis indicates that both NO₂ and NO adsorption are accompanied by a back-donation from the top layer Al atoms to the adsorbates. The DOS of the adsorption structures shows that the σ orbitals (NO2) and the π orbitals (NO) are available for accepting electron density. All these suggest that a strong interaction exists between the Al surface and the NOx(x=1,2). Furthermore, NO₂ decomposes into NO and O with the further dissociating into N and O on Al(111), which is thermodynamic favorable and kinetics feasible.

中文翻译：

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氮氧化物在 Al(111) 表面的吸附和分解：密度泛函理论研究

NO的相互作用和吸附X(X=1,2)通过密度泛函理论（DFT）方法研究了Al（111）表面上的气体分子。研究了吸附在Al(111)上的NO、NO ₂的吸附结构、能量、电荷转移和态密度(DOS) 。哦，哦'-桥号2*N, O-hcp NO ^*构型是所有吸附结构中最稳定的构型。Bader 电荷分析表明，NO ₂和NO 吸附都伴随着从顶层Al 原子到被吸附物的回馈。吸附结构的 DOS 表明σ轨道（没有2)和π轨道（NO）可用于接受电子密度。所有这些表明Al表面和NO之间存在强相互作用X(X=1,2). 此外，NO ₂在Al(111)上分解成NO和O，进一步分解成N和O，这在热力学上是有利的，在动力学上是可行的。