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

在这个项目中，由分析和表面化学计划支持，将开发一种使用连续亲和分布来表征配体结合系统的方法。利用吸附积分方程的局部解计算了高表面积氧化物材料的质子亲和分布。对质子结合位点和分布的详细了解将有助于氧化物负载金属催化剂的先验设计和合成。该方法也可用于各种复杂底物/液体界面的表征，包括免疫学、药物设计、水生和土壤系统中金属的运输和隔离等系统。本项目将研究非常复杂的固/液界面环境。将开发一种定量描述质子在复杂氧化物底物上吸附的方法，这将允许氧化物负载催化剂的重新设计。如果这项由化学司支持的工作完全成功，该方法也应影响环境重要领域，如土壤和水生系统中的重金属和卤代烃运输。这项工作将使我们对复杂的液/固界面有更全面的了解。

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.