Atomic modeling for the initial stage of chromium passivation
来源期刊：International Journal of Minerals Metallurgy and Materials2019年第6期
论文作者：Li-nan Zhang Xi-lin Xiong Yu Yan Ke-wei Gao Li-jie Qiao Yan-jing Su
文章页码：732 - 739
摘 要：The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. Here, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods.Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The calculated limiting potentials are in reasonable agreement with passivation potentials observed via experiment.
Li-nan Zhang1,2,3，Xi-lin Xiong1,2，Yu Yan1,2，Ke-wei Gao1,2，Li-jie Qiao1,2，Yan-jing Su1,2
1. Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing2. Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE), University of Science and Technology Beijing3. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory
摘 要：The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. Here, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods.Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The calculated limiting potentials are in reasonable agreement with passivation potentials observed via experiment.
关键词：
