How would inserting transition metals into 2 dimensional materials such as graphene, silicene and boron nitride affect its catalytic properties?


by : 
Tian C.


Monolayer 2D materials such as graphene, silicene, and boron-nitride are known to have interesting electronic properties. Currently, researchers are intrigued with the possibility of combining these 2D materials with transition metals to form new functionalized materials. The present studies have dealt with the incorporation of these metals on the surface to increase the functionality of 2D materials. In this study, Fe, Co, Ni, and Pt atoms will be embedded into a 4 by 4 cell of graphene and silicene through Quantum Espresso (a software that incorporates density functional theory) to analyze its electronic properties. Also, the numbers of atoms in each system will be increased to study its effects further.