General Procedures for Evaluating Ligand Binding to Substrates: Application to Proton Affinity Distribution for Determination of Acidic/Basic Architecture of Oxide Surfaces

在本项目中，由分析和表面化学程序的支持，将开发一种方法，用于表征配体结合系统使用连续的亲和力分布。 采用吸附积分方程的局部解计算了高比表面积氧化物材料的质子亲合势分布。 详细了解质子结合位点和分布将有助于氧化物负载金属催化剂的先验设计和合成。 这种方法也应该发现在各种复杂的基板/液体界面的特性，包括在免疫学，药物设计中遇到的系统中使用，以及在水生和土壤系统中的金属的运输和螯合。 本项目的研究将考察非常复杂的固/液界面环境。 将开发一种用于定量描述质子在复杂氧化物基底上的吸附的方法，这将允许从头设计氧化物负载型催化剂。 如果这项工作在化学司的支持下取得圆满成功，该方法还将影响到土壤和水生系统中重金属和卤化碳迁移等重要环境领域。 从这项工作中可以更全面地了解复杂的液/固界面。

In this project, supported by the Analytical and Surface Chemistry Program, a method for the characterization of ligand binding systems using a continuous affinity distribution will be developed. A local solution to the adsorption integral equation is used to calculate proton affinity distributions for high surface area oxide materials. A detailed knowledge of proton binding sites and distributions will be useful for the a priori design and synthesis of oxide supported metal catalysts. This methodology should also find use in the characterization of various complex substrate/liquid interfaces, including systems encountered in immunology, drug design, and the transport and sequestering of metals in aquatic and soil systems. The very complex solid/liquid interface environment will be examined in the research of this project. A method for the quantitative description of the adsorption of protons on complex oxide substrates will be developed, which will allow the de novo design of oxide supported catalysts. If this work, supported by the Chemistry Division, is fully successful, the approach should also impact environmentally important areas such as heavy metal and halocarbon transport in soil and aquatic systems. A more complete understanding of the complex liquid/solid interface should result from this work.