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Atomistic Mechanism of Pt Extraction at Oxidized Surfaces: Insights from DFT

机译：氧化表面铂萃取的原子机理：DFT的见解

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摘要

In this article, we propose a novel mechanism for the atomic-level processes that lead to oxide formation and eventually Pt dissolution at an oxidized Pt(111) surface. The mechanism involves a Pt extraction step followed by the substitution of chemisorbed oxygen to the subsurface. The energy diagrams of these processes have been generated using density functional theory and were analyzed to determine the critical coverages of chemisorbed oxygen for the Pt extraction and O-ads substitution steps. The Pt extraction process depends on two essential conditions: (1) the local coordination of a Pt surface atom by three chemisorbed oxygen atoms at nearest-neighboring fee adsorption sites; (2) the interaction of the buckled Pt atom with surface water molecules. Results are discussed in terms of surface charging effects caused by oxygen coverage, surface strain effects, as well the contribution from electronic interaction effects. The utility of the proposed mechanism for the understanding of Pt stability at bimetallic surfaces will be demonstrated by evaluating the energy diagram of a Cu-ML/Pt(111) near-surface alloy.
机译：在本文中，我们提出了一种用于原子级过程的新颖机制，该过程导致氧化物形成并最终在氧化的Pt（111）表面溶解Pt。该机制涉及Pt提取步骤，然后将化学吸附的氧气替换为地下气体。这些过程的能量图已使用密度泛函理论生成并进行了分析，以确定化学吸附氧的临界覆盖率，用于Pt提取和O-ads取代步骤。 Pt的提取过程取决于两个基本条件：（1）Pt表面原子在最近的电荷吸附位点被三个化学吸附的氧原子局部配位; （2）弯曲的Pt原子与地表水分子的相互作用。讨论了由氧覆盖引起的表面电荷效应，表面应变效应以及电子相互作用效应的贡献。通过评估Cu-ML / Pt（111）近表面合金的能量图，可以证明所提出的机制对于理解双金属表面的Pt稳定性的实用性。

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