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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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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Calegari Andrade, Marcos F., Ko, Hsin-Yu, Zhang, Linfeng, Car, Roberto, Selloni, Annabella
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2020
Assuntos:
Acesso em linha: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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