Entropy-driven difference in interfacial water reactivity between slab and nanodroplet

Shiwei Chen, Jiabao Zhu, Jifan Li, Pan Guo (), Jinrong Yang () and Xiao He ()
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Shiwei Chen: 3663 North Zhongshan Rd
Jiabao Zhu: 3663 North Zhongshan Rd
Jifan Li: 3663 North Zhongshan Rd
Pan Guo: Shanghai University
Jinrong Yang: 3663 North Zhongshan Rd
Xiao He: 3663 North Zhongshan Rd

Nature Communications, 2025, vol. 16, issue 1, 1-12

Abstract: Abstract Interfacial water activity plays a critical role in governing chemical reactivity and catalytic efficiency, yet a quantitative understanding of how hydrogen-bond (H-bond) network structure influences this reactivity remains limited. Herein, we employ ab initio molecular metadynamics simulations to delineate the relationship between the H-bond network and the reactivity of interfacial water molecules at the slab and nanodroplet systems. Interfacial water at nanodroplets, characterized by microscopic inhomogeneity, tends to adopt a donor–acceptor dimer configuration, in contrast to the more homogeneous H-bond network at the slab. This disparity in local structure, corroborated by the quantified differences in solvation configurational entropy, results in a reduction of the reaction free energy barrier by 1–2 kcal·mol⁻1 at the slab interface, corresponding to an order-of-magnitude enhancement in reaction rate. These results provide a fresh perspective to understand the interfacial water reactivity and highlight the critical role of H-bond network in optimizing catalytic performance.

Date: 2025
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DOI: 10.1038/s41467-025-60298-z

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