Cavity-Modulated Proton Transfer Reactions

Proton transfer is ubiquitous in many fundamental chemical andbiological processes, and the ability to modulate and control the proton transfer ratewould have a major impact on numerous quantum technological advances. Onepossibility to modulate the reaction rate of proton transfer processes is given byexploiting the strong light-matter coupling of chemical systems inside optical ornanoplasmonic cavities. In this work, we investigate the proton transfer reactions in theprototype malonaldehyde andZ-3-amino-propenal (aminopropenal) molecules usingdifferent quantum electrodynamics methods, in particular, quantum electrodynamicscoupled cluster theory and quantum electrodynamical density functional theory.Depending on the cavity mode polarization direction, we show that the optical cavitycan increase the reaction energy barrier by 10-20% or decrease the reaction barrier by similar to 5%. By usingfirst-principles methods, this work establishes strong light-mattercoupling as a viable and practical route to alter and catalyze proton transfer reactions

Automated summary

This study investigates the possibility of modulating the rate of proton transfer reactions by exploiting the light-matter coupling. The researchers found that by adjusting the polarization direction of the optical cavity, the energy barrier of the proton transfer reaction can be increased or decreased.