Design rules for synthesis of stable single-site catalysts from experiment and first principles theory
从实验和第一性原理理论合成稳定单中心催化剂的设计规则
基本信息
- 批准号:1800507
- 负责人:
- 金额:$ 47.32万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2018
- 资助国家:美国
- 起止时间:2018-09-01 至 2022-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
With funding from the Chemical Catalysis Program of the NSF Division of Chemistry, Drs. Rioux and Janik of Penn State University are developing fundamental principles to provide new, more effective catalysts. Most catalysts used today consist of aggregates of metal atoms on a support material. The metals are often rare and expensive, and the metal atoms inside the aggregates are not active in catalysis. Much more efficient use of these expensive metals is possible if they are used as single atoms, and not aggregates, on the support. Thus, there is significant motivation for preparing single atom metal catalysts. The Penn State team is using a combination of experimental and computational methods to determine and understand the conditions under which single atom catalysts can be successfully prepared. Undergraduates from groups underrepresented in science and engineering are being included in these research efforts. In addition, student researchers are developing teaching modules that demonstrate how energy production impacts our environment for inclusion in outreach activities directed at students and the general public.Single-atom catalysts represent an exciting new class of catalysts that have demonstrated high activity for chemical reactions relevant in energy production. The research groups of Dr. Robert Rioux and Dr. Michael Janik are developing computationally derived and experimentally validated design rules for the stabilization of single-atom motifs on reducible oxides. The synthesis approach is based on the strong electrostatic adsorption of precious group metal precursors that will define the upper boundary for metal loading on oxide supports. The combination of computational and experimental techniques is allowing the determination of descriptors that guide the choice of precursors, support, and pH for the synthesis of stable precious metal single atom catalysts. Isothermal titration calorimetry measurements of adsorption at the solid-liquid interface and density functional theory calculations are being used to evaluate and predict conditions leading to formation of stable single atom catalysts. The Pd on ceria system is being used as an initial testbed due to its promise as a low-temperature methane oxidation catalyst. The research project includes undergraduate involvement in research through the Minority Undergraduate Research Experience and Women in Science and Engineering Research programs, and is generating teaching modules that demonstrate the impact of energy production on our environment for use in outreach activities.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
在美国国家科学基金会化学部化学催化计划的资助下,宾夕法尼亚州立大学的Rioux博士和Janik博士正在开发基本原理,以提供新的、更有效的催化剂。今天使用的大多数催化剂都是由载体材料上的金属原子聚集体组成的。金属通常是稀有和昂贵的,聚集体中的金属原子在催化中不活跃。如果这些昂贵的金属在载体上作为单原子而不是聚集体使用,那么它们的使用效率可能会高得多。因此,制备单原子金属催化剂具有重要的动机。宾夕法尼亚州立大学的研究小组正在使用实验和计算方法相结合的方法来确定和了解成功制备单原子催化剂的条件。来自科学和工程领域代表性不足的群体的本科生被纳入这些研究努力。此外,学生研究人员正在开发教学模块,展示能源生产如何影响我们的环境,以包括在针对学生和公众的推广活动中。单原子催化剂代表了一种令人兴奋的新催化剂类别,已显示出与能源生产相关的化学反应的高活性。Robert Rioux博士和Michael Janik博士的研究小组正在开发通过计算推导和实验验证的设计规则,用于稳定可还原氧化物上的单原子基序。合成方法是基于贵族金属前驱体的强烈静电吸附,这将定义氧化物载体上金属负载的上限。计算和实验技术的结合使得能够确定用于指导合成稳定的贵金属单原子催化剂的前体、载体和pH的描述符。等温滴定量热法、固-液界面吸附测量和密度泛函理论计算被用来评估和预测导致稳定单原子催化剂形成的条件。由于Pd-on-CeO2体系有望成为低温甲烷氧化催化剂,该催化剂正被用作初始试验床。该研究项目包括通过少数民族本科生研究经验和女性参与科学和工程研究计划的本科生参与研究,并正在生成教学模块,展示能源生产对我们环境的影响,用于外展活动。该奖项反映了NSF的法定使命,并通过使用基金会的智力优势和更广泛的影响审查标准进行评估,被认为值得支持。
项目成果
期刊论文数量(2)
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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Robert Rioux其他文献
Robert Rioux的其他文献
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{{ truncateString('Robert Rioux', 18)}}的其他基金
Taming the Complexity of High Entropy Alloy for Catalysis using Multinary Intermetallics
利用多元金属间化合物降低高熵合金催化的复杂性
- 批准号:
2247797 - 财政年份:2023
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
EAGER: Low-temperature Coupling of Methane Surrogates over Single Atom Catalysts: Elucidation of Elementary Reactions for C-C Bond Formation
EAGER:单原子催化剂上甲烷替代物的低温偶联:阐明 C-C 键形成的基本反应
- 批准号:
2328552 - 财政年份:2023
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
CDS&E: Catalytic Kinetics of Hydrocarbon Transformations from Dynamic Experimental Approaches Combined with on-line Machine Learning
CDS
- 批准号:
2053826 - 财政年份:2021
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
RUI:Collaborative Research: Understanding and exploiting proton mobility in Au catalyzed selective oxidation reactions
RUI:合作研究:了解和利用金催化选择性氧化反应中的质子迁移率
- 批准号:
1803808 - 财政年份:2018
- 资助金额:
$ 47.32万 - 项目类别:
Continuing Grant
STTR Phase II: Automated system for creating custom three-dimensional radiofrequency ablation lesion geometries in post-lumpectomy margin ablation breast cancer treatment
STTR II 期:用于在肿块切除术后边缘消融乳腺癌治疗中创建定制三维射频消融病灶几何形状的自动化系统
- 批准号:
1738541 - 财政年份:2017
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
EAGER:GOALI: Bulk Intermetallics with well-defined active sites for selectivity control in selective hydrogenations
EAGER:GOALI:具有明确活性位点的块状金属间化合物,用于选择性加氢中的选择性控制
- 批准号:
1748365 - 财政年份:2017
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
DMREF: Collaborative Research: Integration of Computation and Experiments to Design a Versatile Platform for Crystal Engineering
DMREF:协作研究:计算和实验相结合,设计用于晶体工程的多功能平台
- 批准号:
1628960 - 财政年份:2016
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
STTR Phase I: Automated system for creating custom three-dimensional radiofrequency ablation lesion geometries in post-lumpectomy margin ablation breast cancer treatment
STTR 第一阶段:用于在肿块切除术后边缘消融乳腺癌治疗中创建定制三维射频消融病灶几何形状的自动化系统
- 批准号:
1622842 - 财政年份:2016
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
Kokes Awards for the 24th North American Catalysis Society Meeting
第 24 届北美催化学会会议 Kokes 奖
- 批准号:
1540211 - 财政年份:2015
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
EAGER:Probing Oxygen Selectivity in a Flexible Metal-Organic Framework Using In Situ Spectroscopy
EAGER:利用原位光谱法探测柔性金属有机框架中的氧选择性
- 批准号:
1551119 - 财政年份:2015
- 资助金额:
$ 47.32万 - 项目类别:
Standard Grant
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