Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis
EMSL Project ID
50715
Abstract
The objective of this proposal is to develop a new class of biomimetic molecular photocatalysts for CO2 reduction. The central hypothesis is that the electron flux in artificial photosynthetic systems can be directed towards productive conversions using bimetallic catalysts in which the reduction potential can be controlled independently of the catalytic rate. To test this hypothesis, we will focus on two specific aims: (1) accurate calculation of the reduction potentials of the different catalyst intermediates, and (2) studying the electron transfer dynamics between the catalyst intermediates and the photosensitizer that harvests the photons using to provide the catalytic driving force. These specific aims require ~100,000 node hours for accurate calculation of a complex network of possible catalytic pathways involving many different catalytic intermediates. If successful, the proposed research will lead to a paradigm shift in how molecular photocatalysts are designed and enable breakthrough advances in artificial photosynthesis.
Project Details
Start Date
2019-02-18
End Date
2019-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members