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Physical Sciences › Chemistry › Electrochemistry
Free energy of proton transfer at the water-TiO2 interface from ab initio deep potential molecular dynamics
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Conflicts of Interest
Identified Weaknesses
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Paper Summary
Paperzilla title
Water on TiO2: It's Complicated (But We're Figuring It Out!)
This study found that water on the anatase (101) surface of TiO2 exists in a dynamic equilibrium of both molecular and dissociated forms, with the molecular form being more stable. A small fraction (5.6%) of water dissociates, forming short-lived hydroxyl groups, through a concerted proton transfer mechanism involving a mediating water molecule.
Possible Conflicts of Interest
None identified
Identified Weaknesses
Limited Timescale of AIMD
The limited timescale of AIMD simulations (tens of picoseconds) is insufficient to observe rare events like water dissociation, which hinders the study of the equilibrium between molecular and dissociated water on TiO2.
Accuracy of DNN Potential
While DPMD extends the accessible timescale, the accuracy of the DNN potential relies heavily on the training data, and potential inaccuracies could affect the free energy calculations and the predicted equilibrium.
Limited Generalizability
The study focuses on the (101) surface of anatase TiO2, and the findings may not be generalizable to other TiO2 surfaces or other metal oxides. Different surfaces may exhibit different water adsorption behavior.
Assumption of Neutral Surface
The simulations assume no net electric charge on the TiO2 surface, which may not always be the case in real-world applications. The presence of surface charges could influence water adsorption and dissociation.
Rating Explanation
This study uses a novel approach (DNN-based MD) to address a long-standing question about water dissociation on TiO2. The methodology is sound and the results are insightful, providing new understanding of the TiO2-water interface. However, the limitations regarding the accuracy of the DNN potential and the generalizability of the findings prevent a perfect score.
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Original Title:
Free energy of proton transfer at the water-TiO2 interface from ab initio deep potential molecular dynamics
File Name:
c9sc05116c.pdf
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July 14, 2025 at 10:30 AM
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