Computation-accelerated discovery of the K<sub>2</sub>NiF<sub>4</sub>-type oxyhydrides combing density functional theory and machine learning approach.

Bai, Qiang; Duan, Yunrui; Lian, Jie; Wang, Xiaomin

Computation-accelerated discovery of the K₂NiF₄-type oxyhydrides combing density functional theory and machine learning approach.

Bai, Qiang; Duan, Yunrui; Lian, Jie; Wang, Xiaomin.

Afiliación

Bai Q; College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, China.
Duan Y; College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, China.
Lian J; College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, China.
Wang X; College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, China.

Front Chem ; 10: 964953, 2022.

Article en En | MEDLINE | ID: mdl-36092671

Palabras clave

first principles calculations; hydride ion; hydrogen energy materials; machine learning; oxyhydrides; thermodynamic stability

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Texto completo: 1 Bases de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Front Chem Año: 2022 Tipo del documento: Article País de afiliación: China

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