Mechanisms of CH<sub>4</sub> activation over oxygen-preadsorbed transition metals by ReaxFF and AIMD simulations.

Wang, Jie; Wang, Gui-Chang

Mechanisms of CH₄ activation over oxygen-preadsorbed transition metals by ReaxFF and AIMD simulations.

Wang, Jie; Wang, Gui-Chang.

Afiliación

Wang J; Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) and the Tianjin key Lab and Molecule-based Material Chemistry, College of Chemistry, Nankai University, Tianjin, China.
Wang GC; Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) and the Tianjin key Lab and Molecule-based Material Chemistry, College of Chemistry, Nankai University, Tianjin, China.

J Comput Chem ; 45(5): 238-246, 2024 Feb 15.

Article en En | MEDLINE | ID: mdl-37746925

Palabras clave

AIMD; ReaxFF; methane Cï£¿H bond activation; oxygen; transition metals

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: China

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