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THRUST I:   Semiconductor-Catalyst Integration

Surface Integration: Interfacing Durable Light-absorbing Materials with Fuel-Producing Catalysts



Atkin, Cahoon
(co-Lead), Concepcion, Dempsey, Donley, Hazari (co-Lead), Kanai, Lian, Lockett, Lopez, Maggard, Mallouk, Mayer, Meyer, Miller, Parsons, Rodriguez, Stach, Tropsha, Wang

The five-year goal of the Integration Thrust is to understand the fundamental principles and design strategies that enable the integration of semiconductor light absorbers with molecular catalysts to drive liquid fuel production

Various semiconductor morphologies (left) are integrated with molecular catalysts bearing attachment groups (right, AG-Cat) to underpin development of new photoelectrodes.


The Semiconductor-Catalyst Integration Thrust will bridge the knowledge divide between the semiconductor and molecular catalyst communities to design new hybrid photoelectrodes through systematic construction of new interfaces and fundamental studies of their structure and dynamics from short (femtosecond) to long (day) time scales. Thrust I involves studies on the mechanisms of surface photocorrosion and passivation (PRO-1), design of the interface environment to promote charge transfer (PRO-2), integration of semiconductors that continuously store multiple charges with molecular catalysts that mediate multi-electron redox events (PRO-3), and design of molecular attachment strategies to electronically and physically couple semiconductors and molecular catalysts (PRO-4). The best systems developed within the Integration Thrust will be modified with the environmental strategies of the Microenvironments Thrust to enhance durability and product selectivity, and the individual interfaces designed in Thrust I will be heterogeneously patterned for usage in the Cascades Thrust. Moreover, the best newly developed catalysts will be integrated with semiconductors leveraging knowledge gained on preexisting catalysts. The key research questions in this Thrust include:

  • How can semiconductor band edge positions be identified and tuned to match molecular redox states?
  • How can theory simulate and model complex interfacial systems to correctly predict ideal structures?
  • What integration architecture best enables the efficient transfer of redox equivalents to catalysts?
  • How can interfaces be stabilized and passivated for durable fuel production?