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Published on: October 16, 2017
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Controlling Electrons and Protons through Theory: Molecular Electrocatalysts to Nanoparticles
1Department of Chemistry , Yale University , 225 Prospect Street , New Haven , Connecticut 06520 , United States.
Accounts of Chemical Research
|August 16, 2018
Summary
Theoretical calculations guide the design of catalysts for renewable energy. Proton-coupled electron transfer (PCET) theories and methods enable control over electron and proton movement for efficient energy conversion, validating experimental findings.
Area of Science:
- Computational chemistry and materials science focused on renewable energy solutions.
- Catalysis, specifically proton-coupled electron transfer (PCET) for energy conversion.
Background:
- Development of economical and environmentally friendly renewable energy sources is critical.
- Effective catalysts are needed for efficient energy conversion via multielectron, multiproton reactions.
- Controlling electron and proton localization and coupling is key to catalyst design.
Purpose of the Study:
- To present a general theory and computational methods for describing proton-coupled electron transfer (PCET) reactions.
- To demonstrate the application of theoretical calculations in designing molecular and heterogeneous catalysts for energy conversion.
- To validate theoretical predictions through experimental studies of PCET reactions.
Main Methods:
- Development of a general theory for proton-coupled electron transfer (PCET) reactions.
- Computational methods to calculate PCET rate constants and free energy pathways.
- Extension of PCET methods to heterogeneous systems (electrodes, nanoparticles).
- Theoretical studies of specific PCET reactions (hydrogen production, organic redox systems, ZnO nanoparticles).
Main Results:
- Theoretical prediction and experimental validation of phlorin intermediate formation in hangman metalloporphyrin catalysis.
- Prediction and verification of multiple intramolecular proton transfer reactions and redox potential shifts in benzimidazole phenol systems.
- Theoretical modeling of heterogeneous PCET in ZnO nanoparticles, highlighting proton diffusion and interfacial transfer, consistent with experiments.
Conclusions:
- Theory, including PCET frameworks, plays a crucial role in designing catalysts by controlling electron and proton dynamics.
- Molecular and heterogeneous catalysts designed with theoretical guidance are essential for advancing renewable energy technologies.
- The presented theoretical approaches provide a foundation for future catalyst development for energy conversion challenges.
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