Adsorption of Carbon on Partially Oxidized Low-Index Cu Surfaces,Langmuir

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Adsorption of Carbon on Partially Oxidized Low-Index Cu Surfaces
Langmuir ( IF 3.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1021/acs.langmuir.7b03456
Behnaz Rahmani Didar ₁ , Perla B. Balbuena ₁

Affiliation

We use first-principles calculations to study the carbon adsorption on copper slabs of (100) and (111) surfaces predosed by oxygen atoms. Our results show that on both surfaces, an incoming carbon atom has the ability to replace and completely desorb a previously surface-adsorbed oxygen atom producing CO and CO₂ molecules in the gas phase. By comparison, the (111) surface is better suited for oxygen desorption, and an incoming carbon atom can more easily bond to and desorb oxygen atoms even at low oxygen coverages. We examine this mechanism at two different temperatures for both surfaces at 0.5 ML oxygen coverage. An implication of this process is the experimentally proven cleaning effect of predosing copper surfaces with oxygen before graphene growth in the chemical vapor deposition process. Conversely, adsorption and diffusion of carbon atoms, both of which are necessary for the nucleation and growth of carbon nanotubes, may be hindered by the presence of the oxidized or partially oxidized surfaces.

中文翻译：

碳在部分氧化的低指数铜表面上的吸附

我们使用第一性原理计算来研究碳在氧原子预填充的（100）和（111）表面的铜板上的吸附情况。我们的结果表明，在两个表面上，传入的碳原子都具有取代和完全解吸先前表面吸附的氧原子的能力，从而产生CO和CO ₂气相中的分子。相比之下，（111）表面更适合氧解吸，即使在低氧覆盖率下，进入的碳原子也可以更轻松地键合和解吸氧原子。我们在两个不同的温度下检查了两个表面在0.5 ML氧气覆盖下的这种机理。此过程的含义是在化学气相沉积过程中，在石墨烯生长之前，先用氧气预先给铜表面添加氧气，这是经过实验证明的清洁效果。相反地，氧化或部分氧化的表面的存在可能阻碍碳原子的吸附和扩散，这对于碳纳米管的成核和生长都是必需的。

更新日期：2018-01-08

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