  High electric fields can significantly alter catalytic environments and the
resultant chemical processes. Such fields arise naturally in biological systems
but can also be artificially induced through localized excitations at
nanoscale. Recently, strong field excitation of dielectric nanoparticles has
emerged as an avenue for studying catalysis in highly ionized environments
producing extreme electric fields. While the dynamics of surface ion emission
driven by ultrafast laser ionization has been heavily explored, understanding
the molecular dynamics leading to fragmentation has remained elusive. To
address this, we employed a multiscale approach utilizing non-adiabatic quantum
molecular dynamics (NAQMD) simulations on hydrogenated silica surfaces in both
bare and wetted environments under field conditions mimicking those of an
ionized nanoparticle. Our findings indicate that hole localization drives
fragmentation dynamics, leading to surface silanol dissociation within 50 fs
and charge transfer-induced water splitting in wetted environments within 150
fs. Further insight into such ultrafast mechanisms is critical for advancement
of catalysis on the surface of charged nanosystems.
