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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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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Calegari Andrade, Marcos F., Ko, Hsin-Yu, Zhang, Linfeng, Car, Roberto, Selloni, Annabella
Format: Artigo
Sprog:Inglês
Udgivet: The Royal Society of Chemistry 2020
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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