Sustainable chemistry and catalysis design meet digitalization

Abstract

Catalysts play a critical role in directing and accelerating the conversion of reagents into targeted products. The design of novel and/or improved catalysts is central to enable the sustainable production of fuels and value-added chemicals. This is a crucial challenge that requires a multi-disciplinary approach, and in turn, it will help address the complex socioeconomic and environmental issues of our time. In this talk we will introduce the challenges of developing improved catalytic processes, and the importance of large collaborative initiatives, such as NCCR Catalysis, a Swiss National Center of Competences in Research. Next, we will discuss the role of computational modeling, high performance computing, and machine learning, in advancing catalysis design. In particular, we will showcase two collaborative research projects where deep learning methods and quantum chemistry simulations are exploited to characterize the structure of low nuclearity catalysts, an emergent class of materials uniquely positioned to enable sustainable catalytic conversion processes.