ADSORPTION AND DECOMPOSITION OF NITROGEN OXIDES ON Al(111) SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Chenhong Xu (), Suqin Zhou, Li Yuanrui (), Chi Zhang () and Yunzhe Wei ()
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Chenhong Xu: Key Laboratory for Attapulgite Science and Applied Technology of Jiangsu Province, National & Local Joint Engineering Research Center for Deep Utilization Technology of Rock-salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian 223003, China
Suqin Zhou: Key Laboratory for Attapulgite Science and Applied Technology of Jiangsu Province, National & Local Joint Engineering Research Center for Deep Utilization Technology of Rock-salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian 223003, China
Li Yuanrui: Key Laboratory for Attapulgite Science and Applied Technology of Jiangsu Province, National & Local Joint Engineering Research Center for Deep Utilization Technology of Rock-salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian 223003, China
Chi Zhang: Key Laboratory for Attapulgite Science and Applied Technology of Jiangsu Province, National & Local Joint Engineering Research Center for Deep Utilization Technology of Rock-salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian 223003, China
Yunzhe Wei: Key Laboratory for Attapulgite Science and Applied Technology of Jiangsu Province, National & Local Joint Engineering Research Center for Deep Utilization Technology of Rock-salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian 223003, China

Surface Review and Letters (SRL), 2021, vol. 28, issue 11, 1-10

Abstract: 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.

Keywords: Surface adsorption; density functional theory; NOx; Al(111) surface (search for similar items in EconPapers)
Date: 2021
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DOI: 10.1142/S0218625X21501043

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