Understanding and Controlling Reactivity of Functionalized Alcohols on Metal Surfaces

了解和控制金属表面官能化醇的反应性

• 批准号: 1149752
• 负责人: Will Medlin
• 金额: $ 27.6万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-04-01 至 2016-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1149752&HistoricalAwards=false
• 关键词: Understanding; Controlling; Reactivity; Functionalized; Alcohols

In this project funded by the Chemical Catalysis Program, Prof. Will Medlin of the University of Colorado at Boulder will investigate the reactions of functional alcohols on metal surfaces. The objective is to identify methods to design solid catalysts for selective reactions of biomass-derived compounds. Surface spectroscopy will be used in conjunction with quantum chemical modeling to understand how the molecular structure of alcohols controls their reactivity on the surfaces of metals that are commonly used as active components in industrial catalysts. The role of molecular structure will be linked to the influence of pendant functional groups on C-OH bond strength and on the geometry of the chemisorbed alcohol. For the purpose of controlling reaction selectivity, this work will investigate the use of surface modifiers that favor the adsorption of functional alcohols in specific geometries above metal surfaces. As a specific model system of real-world importance, the selective hydrogenolysis of furfuryl alcohol will be used to test the catalyst design principles developed in this project.This research is directed toward making important advances for the conversion of renewable biomass feedstocks to fuels and chemicals. Functional alcohols such as furfuryl alcohol and 5-hydroxymethylfurfural can be produced in large volumes from biomass-derived sugars. Identification of robust solid catalysts that selectively convert these intermediates to desired products is hampered by the complexity of the reagents. By developing fundamental design principles for such catalysts, this work can lead to new, sustainable pathways for production of fuels and useful chemicals. Graduate students will conduct research for the project, and the impact of their research will be extended from ongoing collaborations with researchers at the National Renewable Energy Laboratory. Undergraduate students will also conduct independent research on their own small-scale projects that build on the research of graduate students. Finally, outreach activities oriented toward a general audience will be organized through existing programs in which the principal investigator plays an active or leadership role, including the Renewable Energy Materials Research Science and Engineering Center, the Colorado Center for Biorefining and Biofuels, and the Renewable and Sustainable Energy Institute.

在这个由化学催化计划资助的项目中，科罗拉多大学博尔德分校的 Will Medlin 教授将研究功能醇在金属表面上的反应。 目的是确定设计用于生物质衍生化合物选择性反应的固体催化剂的方法。 表面光谱将与量子化学模型结合使用，以了解醇的分子结构如何控制其在工业催化剂中常用作活性成分的金属表面上的反应性。 分子结构的作用与侧链官能团对 C-OH 键强度和化学吸附醇几何形状的影响有关。 为了控制反应选择性，这项工作将研究表面改性剂的使用，该表面改性剂有利于功能醇在金属表面上方特定几何形状中的吸附。 作为具有现实世界重要性的特定模型系统，糠醇的选择性氢解将用于测试该项目中开发的催化剂设计原理。这项研究旨在为可再生生物质原料转化为燃料和化学品取得重要进展。糠醇和 5-羟甲基糠醛等功能醇可以从生物质衍生的糖中大量生产。 试剂的复杂性阻碍了选择性地将这些中间体转化为所需产物的稳健固体催化剂的鉴定。 通过开发此类催化剂的基本设计原理，这项工作可以为燃料和有用化学品的生产开辟新的、可持续的途径。 研究生将为该项目进行研究，他们的研究的影响将通过与国家可再生能源实验室研究人员的持续合作而扩大。本科生还将在研究生研究的基础上对自己的小型项目进行独立研究。 最后，将通过主要研究者发挥积极或领导作用的现有项目组织面向普通受众的外展活动，包括可再生能源材料研究科学与工程中心、科罗拉多州生物精炼和生物燃料中心以及可再生能源和生物技术中心。可持续能源研究所。