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首页> 外文会议>NATO Advanced Research Workshop on Defects and Surface-Induced Effects in Advanced Perovskites Jurmala, Latvia 23-25 August 1999 >Chemisorption by Simple Oxide Surfaces Ag on the MgO (100) Surface
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Chemisorption by Simple Oxide Surfaces Ag on the MgO (100) Surface

机译：Ag在MgO（100）表面上的简单氧化物表面Ag的化学吸附

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摘要

Metal oxide systems exhibit a wide degree of significant behaviors from a technological viewpoint that are associated with their chemisorption properties. May serve as catalysts or as substrates on which catalysts are supported. Of such systems among the scientifically more interesting are the simple face centered cubic structures. These have properties in the main that places them in the category of ionic compounds. This is true based both on common chemical notions and on such measured scales as the Phillips Ionicity Scae. Formally then most such structures may be regarded as O~-- and a M~++, where M is a metal. O~-- is in a chemically satisfied state and is not expected to form covalent bonds. Depending on type, the metal is also chemically satisfied. This is true for such cases as Mg due to orbital occupancy, and has been found also true for Ni due to its ionic size. Thus in simple notions, one does not expect the formation of covalent chemical bonds to such surfaces. Never the less, such surfaces form covalent bonds. Experimental evidence indicates such behavior is associated with defects or impurities included at the oxide surface. In this article, we review some earlier results for these simple oxide surfaces, and then extend these ideas to consider the specific system of Ag on the MgO surface. This study uses an embedded cluster methodology at both the Hartree-Fock level and with direct correlation inclusions. surface relaxation effects are included here. This study is intended to further identify the role played by correlation and relaxation effects, as well as to identify the primary features in the adorption of Ag on MgO.
机译：从技术观点来看，金属氧化物体系表现出与它们的化学吸附特性有关的广泛的重要行为。可用作催化剂或担载催化剂的底物。在科学上，更有趣的是这类简单的以面心为中心的立方结构。这些化合物主要具有将其归为离子化合物类别的特性。基于常见的化学概念和菲利普斯离子性Scae等测量标度，都是如此。从形式上讲，大多数这样的结构可以看作是O〜-和M〜++，其中M是金属。 O-为化学上令人满意的状态，预期不会形成共价键。根据类型，金属也可以满足化学要求。对于由于轨道占有而引起的诸如Mg之类的情况，这是正确的；并且由于其离子尺寸，对于Ni也被发现。因此，在简单的概念中，人们并不期望在此类表面上形成共价化学键。但是，此类表面仍会形成共价键。实验证据表明这种行为与氧化物表面上的缺陷或杂质有关。在本文中，我们回顾了这些简单氧化物表面的一些早期结果，然后扩展了这些思想，以考虑MgO表面上特定的Ag体系。这项研究在Hartree-Fock级别和直接相关包含下均使用嵌入式集群方法。这里包括表面松弛效应。这项研究旨在进一步确定关联和松弛效应所起的作用，以及确定Ag对MgO的吸附的主要特征。

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