Multiscale insights into the interaction and reaction of water at solid surfaces from theoretical simulations

Solid-water interfaces play critical roles in environmental, energy, and catalytic processes, yet their complex multiscale behaviors remain challenging to fully understand. This review systematically examines the interaction and reaction mechanisms of water at solid surfaces through a hierarchical theoretical simulation framework - spanning atomic, mesoscopic, and macroscopic scales. At the atomic level, we discuss defect engineering and electronic reconstruction strategies that govern water adsorption and activation. At the mesoscale, we explore collective dynamics, including hydrogen-bond networks and nanoconfinement effects, which influence proton transport and solvation structures. At the macroscopic level, we analyze how external fields (electric, light, chemical) modulate interfacial processes and reaction pathways. By integrating multiscale simulations from density functional theory to molecular dynamics simulation, this review bridges the gap between molecular insights and system-level performance, offering a predictive foundation for the rational design of advanced interfacial materials in energy conversion, environmental remediation, and ionic devices.