Water dissociation at the water-rutile TiO<sub>2</sub>(110) interface from ab initio-based deep neural network simulations.

Wen, Bo; Calegari Andrade, Marcos F; Liu, Li-Min; Selloni, Annabella

Water dissociation at the water-rutile TiO₂(110) interface from ab initio-based deep neural network simulations.

Wen, Bo; Calegari Andrade, Marcos F; Liu, Li-Min; Selloni, Annabella.

Afiliação

Wen B; School of Physics and Electronics, Henan University, Kaifeng 475001, People's Republic of China.
Calegari Andrade MF; Department of Chemistry, Princeton University, Princeton, NJ 08544.
Liu LM; School of Physics, Beihang University, Beijing 100083, People's Republic of China.
Selloni A; Department of Chemistry, Princeton University, Princeton, NJ 08544.

Proc Natl Acad Sci U S A ; 120(2): e2212250120, 2023 01 10.

Article em En | MEDLINE | ID: mdl-36598953

Assuntos

Simulação de Dinâmica Molecular; Água; Água/química; Titânio/química

Palavras-chave

TiO2; deep neural network potentials; molecular dynamics simulations; water/metal oxide interfaces

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Simulação de Dinâmica Molecular Idioma: En Revista: Proc Natl Acad Sci U S A Ano de publicação: 2023 Tipo de documento: Article

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