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Free energy of proton transfer at the water–TiO(2) interface from ab initio deep potential molecular dynamics
TiO(2) is a widely used photocatalyst in science and technology and its interface with water is important in fields ranging from geochemistry to biomedicine. Yet, it is still unclear whether water adsorbs in molecular or dissociated form on TiO(2) even for the case of well-defined crystalline surfac...
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| Udgivet i: | Chem Sci |
|---|---|
| Main Authors: | , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
The Royal Society of Chemistry
2020
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8157430/ https://ncbi.nlm.nih.gov/pubmed/34084393 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc05116c |
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