Chemistry of Lewis Acid-Base Pairs on Oxide Surfaces
Chemistry of Lewis Acid-Base Pairs on Oxide Surfaces
复制标题
DOI：
10.1021/jp301341t
复制
发表时间：
2012-05-17
影响因子：
3.7
通讯作者：
Sun, XiaoYing
中科院分区：
文献类型：
--
作者：
Metiu, Horia;Chretien, Steeve;Sun, XiaoYing
我们研究了大量的DFT计算关于氧化物表面的化学性质，并表明，他们的定性结论可以通过使用几个规则来自所涉及的物种的刘易斯酸碱性质预测。(1)氧化物表面上刘易斯酸的存在显著增加了刘易斯碱的结合能。(2)如果氧化物由于是刘易斯碱而具有某些性质，则这些性质可以通过在表面上吸附刘易斯酸来抑制。(3)氧化物表面上的一个刘易斯碱的存在会降低另一个碱的结合能，与没有碱的同一表面上的结合能相比。如果“酸”和“碱”这两个词互换，这些规则也成立。我们表明，这些规则适用于大量的系统，似乎没有相互关系，这是重要的催化氧化物。
We examine a large number of DFT calculations regarding the chemistry of oxide surfaces and show that their qualitative conclusions can be predicted by using a few rules derived from the Lewis acid base properties of the species involved. (1) The presence of a Lewis acid on an oxide surface increases substantially the binding energy of a Lewis base. (2) If an oxide has certain properties because it is a Lewis base, these properties can be suppressed by adsorbing a Lewis acid on the surface. (3) The presence of a Lewis base on an oxide surface diminishes the binding energy of another base, as compared to the binding energy on the same surface with no base on it. These rules also hold if the words "acid" and "base" are exchanged. We show that these rules apply to a large number of systems which seem to have no relationship to each other and which are important for catalysis by oxides.