Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

IF 8.2 1区 化学 Q1 CHEMISTRY, PHYSICAL
Chiara Gattinoni, Angelos Michaelides
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引用次数: 220

Abstract

The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and best understood metal oxides. We show that a good atomistic understanding of the physical characteristics of cuprous (Cu2O) and cupric (CuO) oxide and of some key processes of their formation has been obtained. Indeed, the growth of the oxide has been shown to be epitaxial with the surface and to proceed, in most cases, through the formation of oxide nano-islands which, with continuous oxygen exposure, grow and eventually coalesce. We also show how electronic structure calculations have become increasingly useful in helping to characterise the structures and energetics of various Cu oxide surfaces. However a number of challenges remain. For example, it is not clear under which conditions the oxidation of copper in air at room temperature (known as native oxidation) leads to the formation of a cuprous oxide film only, or also of a cupric overlayer. Moreover, the atomistic details of the nucleation of the oxide islands are still unknown. We close our review with a brief perspective on future work and discuss how recent advances in experimental techniques, bringing greater temporal and spatial resolution, along with improvements in the accuracy, realism and timescales achievable with computational approaches make it possible for these questions to be answered in the near future.

氧化物表面和表面氧化的原子细节:以铜及其氧化物为例
金属的氧化和腐蚀是材料科学和技术中的基本问题,已经使用各种各样的实验和计算技术进行了研究。在这里,我们回顾了一些最近的研究,这些研究在我们对氧化铜的原子水平的理解方面取得了重大进展,氧化铜是研究最多、最了解的金属氧化物之一。结果表明,我们对铜(Cu2O)和氧化铜(CuO)的物理特性及其形成的一些关键过程有了较好的原子认识。事实上,氧化物的生长已经被证明是与表面外延的,并且在大多数情况下,通过形成氧化物纳米岛来进行,这些岛在持续的氧气暴露下生长并最终结合。我们还展示了电子结构计算如何在帮助表征各种铜氧化物表面的结构和能量学方面变得越来越有用。然而,仍然存在一些挑战。例如,尚不清楚在何种条件下,铜在室温下在空气中的氧化(称为自然氧化)只会导致氧化亚铜膜的形成,或者也会导致铜覆盖层的形成。此外,氧化岛成核的原子细节仍然是未知的。我们以对未来工作的简要展望来结束我们的回顾,并讨论了实验技术的最新进展,带来了更大的时间和空间分辨率,以及通过计算方法可以实现的准确性,现实性和时间尺度的改进,使这些问题在不久的将来有可能得到回答。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Surface Science Reports
Surface Science Reports 化学-物理:凝聚态物理
CiteScore
15.90
自引率
2.00%
发文量
9
审稿时长
178 days
期刊介绍: Surface Science Reports is a journal that specializes in invited review papers on experimental and theoretical studies in the physics, chemistry, and pioneering applications of surfaces, interfaces, and nanostructures. The topics covered in the journal aim to contribute to a better understanding of the fundamental phenomena that occur on surfaces and interfaces, as well as the application of this knowledge to the development of materials, processes, and devices. In this journal, the term "surfaces" encompasses all interfaces between solids, liquids, polymers, biomaterials, nanostructures, soft matter, gases, and vacuum. Additionally, the journal includes reviews of experimental techniques and methods used to characterize surfaces and surface processes, such as those based on the interactions of photons, electrons, and ions with surfaces.
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