[SY-E8] Symposium E-8

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

^○Qinye Li¹, Lizhong He¹, Chenghua Sun^2,3, 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.