Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids

Electric fields produce a range of effects by interacting with atoms, molecules, and complex matter modifying the activation barriers of chemical reactions, shaping their free-energy landscapes and reaction pathways, and hence holding a crucial place in catalysis. Owing to the development of novel theories and advanced computational approaches, nowadays supercomputing resources are routinely exploited to investigate the catalytic effects observed when intense electric fields are applied on condensed matter. Within this context, ab initio molecular dynamics simulations coupled with free-energy methods represent unique computational tools allowing for the fine characterization of the role played by static electric fields in activating chemical processes in liquids. Furthermore, the achievement of including crucial nuclear quantum effects in path-integral ab initio molecular dynamics simulations paves the way toward the systematic investigation of the field-induced catalytic effects on matter treated as a fully quantum object. In this review, a series of recent findings on the catalytic effects produced by applying strong electric fields on liquids, with implications not only in technological and industrial realms but also in investigating the origins of life enigma, are reported.

Automated summary

Electric fields play a crucial role in catalysis by modifying activation barriers and shaping free-energy landscapes of chemical reactions when interacting with atoms, molecules, and complex matter. The development of novel theories and advanced computational approaches has allowed for the routine investigation of catalytic effects observed when applying intense electric fields on condensed matter. Including nuclear quantum effects in path-integral ab initio molecular dynamics simulations enables the systematic study of field-induced catalytic effects on matter treated as a fully quantum object.