Catalysis in Extreme\nField Environments: A Case Study\nof Strongly Ionized SiO<sub>2</sub> Nanoparticle Surfaces

High electric fields\ncan significantly alter catalytic environments\nand the resultant chemical processes. Such fields arise naturally\nin biological systems but can also be artificially induced through\nlocalized nanoscale excitations. Recently, strong field excitation\nof dielectric nanoparticles has emerged as an avenue for studying\ncatalysis in highly ionized environments, producing extreme electric\nfields. While the dynamics of laser-driven surface ion emission has\nbeen extensively explored, understanding the molecular dynamics leading\nto fragmentation has remained elusive. Here, we employ a multiscale\napproach performing nonadiabatic quantum molecular dynamics (NAQMD)\nsimulations on hydrogenated silica surfaces in both bare and wetted\nenvironments under field conditions mimicking those of an ionized\nnanoparticle. Our findings indicate that hole localization drives\nfragmentation dynamics, leading to surface silanol dissociation within\n50 fs and charge transfer-induced water splitting in wetted environments\nwithin 150 fs. Further insight into such ultrafast mechanisms is critical\nfor the advancement of catalysis on the surface of charged nanosystems.