The 9th International Conference on Multiscale Materials Modeling

Presentation information

Symposium

E. Deformation and Fracture Mechanism of Materials

[SY-E4] Symposium E-4

Tue. Oct 30, 2018 11:15 AM - 12:30 PM Room2

Chairs: Haifeng Song(Institute of Applied Physics and Computational Mathematics, China), Chenghua Sun(Swinburne University of Technology, Australia)

[SY-E4] Catalyst design for ammonia synthesis of ammonia

Chenghua Sun (Swinburne University of Technology, Australia)

Ammonia (NH3) is a critical chemical widely used in modern agriculture and chemical engineering. Currently, it is based on the Haber-Bosch process at high temperature and high pressure. This computational work is to design novel catalysts to achieve ammonia synthesis at room temperature. Single-atom catalyst and defects of low-dimensional materials will be particularly considered. As revealed by first pricinple calculations, Mo-based various catalysts are promising for this applications.