Role of Bismuth Promoters in Heterogeneous Pt-Bi and Pd-Bi Catalysts: Computational Insights into Main Group Promotion
铋促进剂在异质 Pt-Bi 和 Pd-Bi 催化剂中的作用:对主族促进的计算见解
基本信息
- 批准号:1362136
- 负责人:
- 金额:$ 40.78万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2014
- 资助国家:美国
- 起止时间:2014-09-01 至 2018-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
In this project funded by the Chemical Catalysis program of the Chemistry Division, Professor J. R. Schmidt of the University of Wisconsin-Madison is examining the role of "promoter" additives in metal surface catalytic reactions. Promoters are elements or compounds that are added to catalysts to enhance the efficiency (both in terms of energy and the use of materials) of a wide variety of chemical transformations. Although such promoters are used broadly within the chemical industry, their detailed roles are often poorly understood. This project is using computer-based modeling to identify the molecular level mechanisms by which promoters influence chemical reactions, and to exploit this insight to advance the development of novel and efficient chemical transformations. Such work could lead to new and more energy efficient industrial chemical synthesis processes.Specifically, this study focuses on the role of bismuth and other p-block promoters in platinum-group metal catalyzed aerobic alcohol oxidation. Using a combination of density functional theory and kinetic modeling, several hypotheses of promotion are being critically evaluated. These results are unified to develop validated "theories" for p-block promotion in order to facilitate the discovery of novel selective oxidation reactions and to optimize existing catalytic oxidation processes. An outreach program, developed by Professor Schmidt, is exposing undergraduate students to computational chemistry methods using a web-based software package, with an emphasis on catalysis. The broader impacts of this work thus include both the potential for optimization of platinum-group metal catalysts for a wide variety of industrially-relevant chemical transformations, as well as the training of undergraduate and graduate students, both at University of Wisconsin and around the country, in modern computational methods.
在这个由化学系化学催化项目资助的项目中,威斯康星大学麦迪逊分校的j·r·施密特教授正在研究“促进剂”添加剂在金属表面催化反应中的作用。启动子是添加到催化剂中的元素或化合物,以提高各种化学转化的效率(在能量和材料使用方面)。虽然这类启动子在化学工业中广泛使用,但人们对它们的具体作用往往知之甚少。该项目使用基于计算机的建模来确定促进剂影响化学反应的分子水平机制,并利用这一见解来推进新型高效化学转化的发展。这项工作可能会导致新的和更节能的工业化学合成过程。具体来说,本研究侧重于铋和其他p区启动子在铂族金属催化的有氧醇氧化中的作用。结合密度泛函理论和动力学模型,对几种促进假说进行了批判性评估。这些结果是统一的,以开发验证的“理论”的p块促进,以促进新的选择性氧化反应的发现和优化现有的催化氧化过程。施密特教授开发了一个拓展项目,利用一个基于网络的软件包,让本科生接触计算化学方法,重点是催化。因此,这项工作的广泛影响包括铂族金属催化剂的优化潜力,用于各种工业相关的化学转化,以及威斯康星大学和全国各地的本科生和研究生的现代计算方法培训。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Jordan Schmidt其他文献
Jordan Schmidt的其他文献
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{{ truncateString('Jordan Schmidt', 18)}}的其他基金
A Graph-based Methodology for Modeling the Nucleation of Weak Electrolytes
基于图形的弱电解质成核建模方法
- 批准号:
2317787 - 财政年份:2023
- 资助金额:
$ 40.78万 - 项目类别:
Continuing Grant
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CAS: Development of Structure-Property Relationships in Photoluminescent Bismuth Organic Materials
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CAREER: Designing Hypervalent Bismuth Complexes with Reactive Perfluorinated Groups for Selective Organofluorination and Expanding Outreach in STEM Education in Hawaii.
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