About

Mission

CD4DC aims to identify promising pathways for the addition and removal of hydrogen in carbon-based energy carriers. To support this goal, we employ both experimental and theoretical approaches to uncover the underlying mechanisms of key chemical reactions, providing essential insights to guide the rational design and development of effective catalysts. A central focus is on the discovery and engineering of reticular metal-organic framework (MOF) materials, which offer unique structural and chemical properties that make them particularly well-suited as catalysts for low-temperature hydrogenation and dehydrogenation processes, as well as for facilitating carbon–carbon bond transformations.

Scientific Challenges

Hydrogen may serve as an ideal alternative to fossil carbon resources, being abundant and far more energy dense. Future applications may also include converting electric power to chemical energy through electrolysis. However, new catalysts (substances that increase the rate of a chemical reaction) are needed to facilitate those transformations. The central mission of the CD4DC is to discover and develop such catalysts to optimize the catalytic reactions involved.

Reticular metal-organic frameworks (MOFs) will be a central component of the design strategy because their highly controllable periodicity confers several advantages.

CD4DC will target the development of three types of catalysts: (1) MOFs with components that provide a high degree of polarizability and softness for superior hydrogen transfer catalysis, (2) MOFs that enable the use of an external electric potential to facilitate catalytic transformations, and (3) MOFs that provide bio-inspired environments for highly selective chemical transformations. Project objectives will be achieved through interactive and iterative efforts of synergistic computational and experimental techniques that leverage our unique, multi-disciplinary team.

Acknowledgments

This work was supported by the Catalyst Design for Decarbonization Center, an Energy Frontier Research Center, which is funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) DE-SC0023383.