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Deciphering the Role of Hydrogen Bonding and Water Dynamics in Hole Transfer on Anatase TiO2(101): An ab Initio
Xiaodan Yan1, Xiao Han1, Jinlu He1
1Inner Mongolia Key Laboratory of Rare Earth Catalysis, College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, People's Republic of China.
Abstract:
Using time-dependent density functional theory (TD-DFT) and nonadiabatic molecular dynamics (NAMD) simulations, we elucidate how hydrogen bonding and water dynamics regulate hole transfer at the anatase TiO2(101)/water interface. Compared to low-density water (LW), moderate-density water (MW) enhances hydrogen bonding between surface- and nonsurface-adsorbed water, restricting interfacial water mobility. This suppresses nonadiabatic coupling and slows the hole transfer. Conversely, higher-density water (HW) near the vacuum destabilizes hydrogen bonding networks, freeing interfacial water and amplifying thermal motion. Enhanced disorder strengthens nonadiabatic coupling, accelerating the hole transfer. Temperature-dependent simulations show that thermal energy overcomes hydrogen bonding constraints: elevated temperatures intensify water dynamics and nonadiabatic coupling, accelerating hole transfer. These results establish hydrogen bonding and thermal fluctuations as key regulators of charge dynamics at the semiconductor/liquid interfaces.
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