Adsorption and Diffusion of Oxygen on Pure and Partially Oxidized Metal Surfaces in Ultrahigh Resolution,Nano Letters

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Adsorption and Diffusion of Oxygen on Pure and Partially Oxidized Metal Surfaces in Ultrahigh Resolution
Nano Letters ( IF 9.6 ) Pub Date : 2022-06-22 , DOI: 10.1021/acs.nanolett.2c00490
Krishan Kanhaiya ₁ , Hendrik Heinz ₁

Affiliation

The interaction of gas molecules with metal and oxide surfaces plays a critical role in corrosion, catalysis, sensing, and heterogeneous materials. However, insights into the dynamics of O₂ from picoseconds to microseconds have remained unavailable to date. We obtained 3D potential energy surfaces for adsorption of O₂ on 11 common pristine and partially oxidized (hkl) surfaces of Ni and Al in picometer resolution and high accuracy of 0.1 kcal/mol, identified binding sites, and surface mobility from 25 to 300 °C. We explain relative oxidation rates and parameters for oxide growth. We employed over 150 000 molecular mechanics and molecular dynamics simulations with the interface force field (IFF) using structural data from X-ray diffraction (XRD) and low-energy electron diffraction (LEED). The methods reach 10 to 50 times higher accuracy than possible before and are suited to analyze gas interactions with metals up to the micrometer scale including defects and irregular nanostructures.

中文翻译：

超高分辨率下纯和部分氧化金属表面上氧气的吸附和扩散

气体分子与金属和氧化物表面的相互作用在腐蚀、催化、传感和异质材料中起着至关重要的作用。然而，迄今为止，仍然无法深入了解从皮秒到微秒的 O _{2动力学。}_{我们获得了用于吸附 O 2}的 3D 势能表面在 11 个常见的镍和铝的原始和部分氧化 (hkl) 表面上，以皮米分辨率和 0.1 kcal/mol 的高精度、确定的结合位点和 25 至 300°C 的表面迁移率。我们解释了氧化物生长的相对氧化速率和参数。我们使用来自 X 射线衍射 (XRD) 和低能电子衍射 (LEED) 的结构数据，使用界面力场 (IFF) 进行了超过 150,000 次分子力学和分子动力学模拟。这些方法的准确度比以前提高了 10 到 50 倍，适用于分析气体与微米级金属的相互作用，包括缺陷和不规则的纳米结构。

更新日期：2022-06-22

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