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Real-time dynamic simulation of laser-induced N2 dissociation on two-dimensional graphene sheets.
Chen, Jiuhuan; Cheng, Xin-Lu; Zhang, Hong.
Afiliação
  • Chen J; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
  • Cheng XL; Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610065, China. chengxl@scu.edu.cn.
  • Zhang H; College of Physical Science and Technology, Sichuan University, Chengdu 610065, China.
Phys Chem Chem Phys ; 25(12): 8836-8842, 2023 Mar 22.
Article em En | MEDLINE | ID: mdl-36916315
Due to its relatively high inertness, nitrogen dissociation at ambient temperature and pressure has always been a challenging task. Plasmon driven photocatalysis has proved to be an effective method. Owing to their unique physical, chemical, and electronic properties, two-dimensional planar materials have become the most promising candidates to replace noble metal catalytic nitrogen reduction. In this study, real-time dynamics of N2 dissociation on graphene sheets under femtosecond laser irradiation was studied by using time-dependent density functional theory. We confirm that electrons generated by plasmon excitation of graphene transfer to the N2 molecular antibonding orbital and activate the N-N bond. The threshold of laser intensity of N2 dissociation can be effectively reduced by mixing CO molecules. This work provides basic insights for understanding the plasmon induced N2 activation process at the atomic scale and proves that graphene can be used as one of the candidate materials for N2 reduction photocatalysts with excellent performance.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article