Engineering Commons^™

Simulation To Fabrication—Understanding The Effect Of Niaucu Alloy Catalysts For Controlled Growth Of Graphene At Reduced Temperature, Huahan Zhan, Bin Jiang, Otto Zietz, Samuel Olson, Jun Jiao

Mechanical and Materials Engineering Faculty Publications and Presentations

It is a significant challenge to grow large-scale, high quality, monolayer graphene at low temperature for the applications in industry, especially for the complementary metal oxide semiconductor fabrication process. To overcome this difficulty, we simulated the decomposition of acetylene (C2H2) on (100) surfaces of primarily nickel (Ni) catalysts with small mol fractions of gold (Au) and copper (Cu), using a 4 × 4 × 4 periodic supercell model. Based on the calculation of the reaction energies to decompose the C-H or C≡C bonds on different catalyst surfaces, a differential energy is proposed to clearly scale the decomposition difficulties such that …