Collaborative Research: DMREF: Machine Learning-aided Discovery of Synthesizable, Active and Stable Heterogeneous Catalysts

合作研究：DMREF：机器学习辅助发现可合成、活性和稳定的多相催化剂

• 批准号: 2116647
• 负责人: Eranda Nikolla
• 金额: $ 43.25万
• 依托单位: Wayne State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-10-01 至 2023-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2116647&HistoricalAwards=false
• 关键词: Collaborative; Research; DMREF; Machine; Learning

Catalytic materials have long been used to improve the efficiency and product selectivity of many processes of vital importance to chemical manufacturing, petroleum refining, and pollution control. Given the complexity of catalytic reactions, and the need for the catalyst to operate under harsh conditions in many cases, considerable development effort – particularly from industry - has gone into the design of catalyst materials that can be readily synthesized, and that maintain stable performance for long time-on-stream. Academic research efforts, in contrast, have largely focused on theoretical, computational, and experimental identification of more active and/or lower-cost catalytic materials, but with little attention to synthesizability and stability. The project creates a new catalytic materials research framework that combines the search for more active materials with screening for synthesizability and stability under reaction conditions. The added complexity is addressed through the addition of powerful machine learning (ML) approaches that augment theoretical and computational tools to yield a more complete set of properties, or “descriptors,” associated with synthesizable, highly active, and stable catalytic materials. Ultimately, the goal is to package the various discovery tools in the form of an intuitive approach that delivers optimal results for catalysis practitioners. The project builds on the widely practiced descriptor approach to catalysis research, where a descriptor of catalytic activity (e.g., adsorption energy of an adsorbate) is computed using quantum chemical Density Functional Theory (DFT) calculations on various catalyst surfaces. Research efforts extend the current approaches by developing synthesizability, stability, and activity descriptors, using ML tools to rapidly screen through these descriptors, and collaborating with experimentalists in an iterative feedback loop to examine the accuracy of the predictions and to ensure the “catalysis practitioner-friendliness” of the combined methods. The approach will be developed in two case studies focusing on bimetallic catalysts for low temperature preferential CO oxidation in the presence of H2 (CO PROX) and partial oxidation of ethylene to ethylene oxide. The project will create a computer-aided workflow and open-source tools for predicting the synthesizability, activity, and stability of catalysts. By combining ML and DFT modeling with operando experimental characterization and testing, new structure-function relations will be identified for both reactions. In doing so, ML methods will advance beyond the prediction of activity for highly idealized systems to more realistic catalytic systems under operating conditions. Predicted materials structures and compositions will be validated against open-source high-fidelity experimental datasets in a feedback discovery loop that accelerates catalyst discovery. Beyond the technical component, the project will include outreach efforts focused on student professional development, broadened science participation, and informal science communication to help create a world-class scientific workforce. Cross-disciplinary training activities at the University of Michigan (U-M) and Wayne State University (WSU) will provide graduate and undergraduate students with a foundation to continue making scientific advances throughout their careers. A Data Science for Catalysis Training Program will enable undergraduates from WSU to visit U-M during the summer to learn the basics of data science and catalysis. Underrepresented students from Detroit schools, and their parents, will engage in science outreach events hosted by team members.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.

在许多情况下，催化材料已用于许多URING，石油炼油和拨造离子的效率和产品选择性，尤其是行业的发展努力 - 已经进入了催化剂材料的设计相比之下，加速性研究的稳定性在很大程度上集中在计算上。在反应条件下，搜索量具有更大的动力性，并在反应条件下进行了稳定性和稳定性。材料最终，正式的各种发现工具的催化作用结果最佳结果。在迭代反馈循环中，在两个案例研究中，将开发出对综合方法的实践者液化的行为。 CO Prox）和氧化乙烷的部分氧化将确定两个反应的功能。帮助创建一个班级科学劳动力。催化培训计划将使WSU的本科生能够访问U-M Dammer到Data Science和Satalsy的元素，将参与团队成员进行的科学外展活动。审查标准。