The 9th International Conference on Multiscale Materials Modeling

講演情報

Symposium

E. Deformation and Fracture Mechanism of Materials

[SY-E8] Symposium E-8

2018年10月31日(水) 16:00 〜 17:30 Room2

Chairs: Hao Wang(Institute of Metal Research, CAS, China), Jun-Ping Du(Kyoto University, Japan)

[SY-E8] Role of vacancies and grain boundaries of 2D materials for the catalytic ammonia synthesis

Qinye Li1, Lizhong He1, Chenghua Sun2,3, Xiwang Zhang1 (1.Monash University, Australia, 2.Swinburne University of Technology, Australia, 3.Dongguan University of Technology, China)

Ammonia has been extensively synthesized by human beings, dominatedly by Haber-Bosch process at high temperature and high pressure. It results in large amount of carbon emisson and energy consumption. This work aims to investigate the role of vacancies and grain boundaries for catalysts design used in ammonia synthesis. They are employed as active sites for the design of single-atom catalyst design. As revealed by DFT calculations, single Fe/Co/Mo atoms can actively adsorb on these defects and offer high performance for N2 activation. Fe-doped MoN2 has been identified as an excellent catalyst for nitrogen reduction.