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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Nature of the Selenium Submonolayer Effect on the Oxygen Electroreduction Reaction Activity of Ru(0001)
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Nature of the Selenium Submonolayer Effect on the Oxygen Electroreduction Reaction Activity of Ru(0001)

机译：亚硒单层性质对Ru（0001）的氧电还原反应活性的影响

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摘要

I present here results of first principles studies of the adsorption energetics of the intermediates of the oxygen electroreduction reaction (ORR) on a Se-modified Ru(OOOl) surface. The calculations were performed for 1/3 and 2/3 monolayer coverage of Se, as well as for clean Ru(OOOl) as a reference. The binding energies of O and OH on Ru(OOOl) are found to decrease significantly with the presence of Se, and this effect increases with the Se coverage. The Se surface modification is found not to change the Ru local density of electronic states noticeably. However, Se atoms.accept electronic charge from the surface and thus become negatively charged. As a result, they repeal electrostatically the adsorbed negatively charged O and OH intermediates and in this way reduce their binding energies. This effect provides an alternative way of tuning the reactivity of the catalyst surfaces. Since for the Ru case reduction of the O and OH binding energies makes ORR energetically favorable, Se modification dramatically improves the ORR rate on Ru. Adsorption of O2 and coadsorptiori of the ORR intermediates and water have also been studied. The effect of coadsorption on the binding energies of O and OH are discussed.
机译：我在这里介绍了对氧修饰的Ru（OOOl）表面上的氧电还原反应（ORR）的中间体的吸附能的第一原理研究的结果。针对Se的1/3和2/3单层覆盖率以及作为参考的纯Ru（001）进行了计算。发现O和OH在Ru（OOOl）上的结合能会随着Se的存在而显着降低，并且这种影响会随着Se的覆盖而增加。发现Se表面改性不会明显改变电子态的Ru局部密度。然而，Se原子从表面接受电荷，因此带负电。结果，它们静电除去吸附的带负电荷的O和OH中间体，并以此方式降低其结合能。这种效果提供了一种调节催化剂表面反应性的替代方法。因为对于Ru的情况，O和OH结合能的降低使ORR在能量上是有利的，所以Se的改性极大地提高了Ru上的ORR速率。还研究了ORR中间体和水对O2和coadsorptiori的吸附。讨论了共吸附对O和OH结合能的影响。

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