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Microfluidic reactors with in situ spectroscopy have enabled many new directions of research over the last two decades. The miniature nature of these systems enables several key advantages in heterogeneous catalysis, which includes the reaction surface or interface accessible to spectroscopic equipment making the discovery of new catalytic materials possible. Devices fabricated with materials that are transparent to electromagnetic radiation enable in situ and in operando spectroscopy such as Raman, UV-Vis, and IR directly at the point of the reaction, and thus high fidelity, transient information on the reaction chemistry is available. Innovative designs with NMR, electrochemical impedance spectroscopy, x-ray techniques, or terahertz imaging have also advanced the field of heterogeneous catalysis. These methods have been successfully engineered to make major breakthroughs in the design of catalytic materials for important classes of chemical reactions. In this review, the authors provide an overview of recent advances in the design of microreactors with in situ spectroscopy for the study of heterogeneous catalysis to raise awareness among the vacuum science community on techniques, tools, existing challenges, and emerging trends and opportunities.
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High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design
The discovery of new compounds and materials has a fundamental impact on industrial and economic development. The discovery process is increasingly supported by computational approaches as they provide efficient means to uncover promising targets. In the past two decades, we have witnessed tremendous growth in the drug discovery field due to the implementation of virtual high-throughput screening (HTPS) techniques. Recently, these techniques have been embraced in various materials applications, such as catalysis, energy materials, optoelectronics, photovoltaics, etc., thereby developing into a promising tool for the discovery of nextgeneration materials. In addition to the discovery of new materials, these HTPS studies provide a solid data foundation for rational design approaches as well as guidance for experimental partners. In this chapter, we review recent HTPS efforts undertaken for new materials for photovoltaics, gas separation, optical devices, and OLEDs. We also review HTPS projects for catalyst materials for various important reactions, such as the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and carbon dioxide reduction reaction (CO2RR).
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- Award ID(s):
- 1751161
- PAR ID:
- 10276916
- Editor(s):
- Kalidindi, Surya R.; Kalinin, Sergei V.; Lookman, Turab; Foster, Ian
- Date Published:
- Journal Name:
- Handbook on Big Data and Machine Learning in the Physical Sciences, Vol 1: Big Data Methods in Experimental Materials Discovery
- Volume:
- 1
- Page Range / eLocation ID:
- 1 - 44
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Conference Paper:
- https://doi.org/10.1142/9789811204555_0001
