Probing catalyst-support interactions via experiment and theory

工业催化剂通常在支撑表面上使用贵金属纳米颗粒来加速化学工业中重要的多种化学反应。含有少量氮的碳基材料代表了一类用于催化剂载体的材料，其提供了改善当前纳米颗粒催化剂性能的机会。科学家们还不了解纳米颗粒催化剂和这些氮掺杂碳载体之间的基本相互作用。在这个项目中，科罗拉多矿业学院的Svitlana Pylypenko博士和Shubham Vyas博士的研究小组正在使用有针对性的实验和化学计算来改善纳米颗粒催化剂和这些氮掺杂碳载体之间的相互作用。他们的结果可以产生更便宜和更地球丰富的催化剂，同时提高所需产品的产率（无副产物）。Pylypenko和Vyas从事多层次的推广和教育计划，涉及K-12学生和教师，以及本科生和研究生研究人员。他们最近的发展融合实验和计算方法进行了讨论，在一个独特的夏季实地会议在科罗拉多矿业学院。通过这项研究获得的见解可能会促进改善对化学工业和国内经济至关重要的广泛催化应用的性能。在化学部化学催化计划的资助下，Pylypenko博士和Vyas博士正在通过研究负载在氮掺杂碳上的纳米颗粒催化剂来发展对催化剂-载体相互作用的基本理解。尽管氮官能团对催化剂成核、稳定性和在某些情况下的催化活性的有利影响的大量报道，但与这些系统的催化剂-载体相互作用相关的潜在现象尚未阐明-主要是由于系统的整体复杂性。 该团队正在使用一种协同方法，包括电子结构计算，具有目标组成和形态的受控合成，以及先进的非原位和原位表征，以降低金属催化剂的成本，减少国家对贵金属的依赖，该奖项反映了NSF的法定使命，并通过使用基金会的学术价值和更广泛的影响审查标准。

Industrial catalysts often use precious metal nanoparticles on supporting surfaces to speed up a wide range of chemical reactions that are important in the chemical industry. Carbon-based materials that contains small amounts of nitrogen represent a class of materials for catalyst supports that offer an opportunity to improve the performance of current nanoparticle catalysts. Scientists do not yet understand the fundamental interactions between the nanoparticle catalysts and these nitrogen-doped carbon supports. In this project, the research groups of Dr. Svitlana Pylypenko and Dr. Shubham Vyas of the Colorado School of Mines are using both targeted experiments and chemical computations to improve the interaction between nanoparticle catalysts and these nitrogen-doped carbon supports. Their results may produce less expensive and more earth-abundant catalysts while improving the yield of the desired product (no by-products). Drs. Pylypenko and Vyas are engaged in a multi-level outreach and educational program that involves K-12 students and teachers, as well as undergraduate and graduate researchers. Their recent developments blending experimental and computational approaches are discussed during a distinctive summer field session at the Colorado School of Mines. The insights gained by this research may advance the improve the performance of a wide range of catalytic applications that are vital to the chemical industry and domestic economy.With funding from the Chemical Catalysis Program of the Chemistry Division, Drs. Pylypenko and Vyas are developing a fundamental understanding of catalyst-support interactions by investigating nanoparticle catalysts supported on nitrogen-doped carbons. Despite abundant reports of the advantageous impact of nitrogen functional groups on catalyst nucleation, stability, and, in some instances, catalytic activity, the underlying phenomena associated with catalyst-support interactions for these systems has not yet been elucidated - mainly due to the overall complexity of the system. The team is using a synergistic approach that includes electronic structure calculations, controlled synthesis with targeted composition and morphology, and advanced ex situ and in situ characterization to decrease the cost of metal catalysts, reduce national dependence on precious metals, and lower the environmental impact associated with mining and processing.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.