Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective aluminum(111) surface using first principles calculations

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• 作者：Mathilde Guiltat^a ; Marie Brut^a ; Sé ; bastien Vizzini^b ; Anne Hé ; meryck^a ; ^{anne.hemeryck@laas.fr}
• 关键词：Oxidation ; Aluminum ; DFT ; Diffusion ; Kinetics ; Defects
• 刊名：Surface Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：657
• 期：Complete
• 页码：79-89
• 全文大小：1611 K
• 卷排序：657

文摘

Oxygen clustering effect and formation of oxygen islands on clean Al(111) surface. Defects have a drastic role on energetics relative to diffusion of O specie. Steps and ad-atoms are destabilizing defects. Vacancies and subsurface vacancies slow down oxygen atom diffusion. Vacancies and subsurface vacancies appear as centers for oxygen island nucleation.