The binding and cleavage (referred to as activation) of small molecules (e.g., O2, N2, H2, and CO2) is an area of science that spans disciplines ranging from synthetic chemistry to computational physics, and has immense societal benefits that include improving human health and developing a more sustainable energy future. Although these molecules are some of the simplest known, they contain strong bonds and are thus inherently stable compounds. Their activation is now known to require the orchestrated movement of protons and electrons that often involve molecular catalysts containing transition metal ions. Both synthetic and biological (that is, metalloproteins) systems are known and the emerging picture is that the structure of the molecular catalyst is crucial for function. What are lacking are the key structure-function relationships that are required to optimize systems to be both efficient and durable. Moreover, essential mechanistic details, such as the identity of important intermediates, are still missing but are needed in order to improve each activation process.

This Workshop will bring together scientists from a variety of disciplines to discuss and share information on the activation of small molecules by molecular species. The goal is to provide a venue to describe and discuss the most current ideas, trends, and results in the field of O2, N2, H2, and CO2 activation from synthetic, biological, and biophysics perspectives. Potential participants are known or emerging researchers who have demonstrated significant contributions to the field. Each person studies molecular complexes that activate small molecules and will provide important viewpoints on how these processes occur. It is anticipated that discussions at the Workshop will identify fundamental principles that are common to these activation processes.