Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis
EMSL Project ID
51221
Abstract
This proposal requests computational resources to support the Open Call LDRD “Artificial Photosynthesis with Next Generation Molecular Catalysts” (Wiedner). This research program focuses on the development of a new class of biomimetic molecular photocatalysts for CO2 reduction that will enable breakthrough advances in artificial photosynthesis. 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 our 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.
Project Details
Start Date
2019-10-28
End Date
2020-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members