Greatly Improved Methane Dehydrogenation via Ni Adsorbed Cu(100) Surface

Synthesizing large-area high-quality graphene at low temperature is crucial for graphene applications in electronics and spintronics. In this work, we demonstrate that adsorption of a single active metal atom into inactive matrix would remarkably improve the catalytic reactivity. Our first-principles calculations show that the reaction barrier of methane dehydrogenation is remarkably reduced from 1.76 eV on flat Cu (100) surface to 1.00 eV on a Ni atom adsorbed Cu (100) surface. Moreover, the adsorbed Ni atom is found to serve as the active reaction center, which might provide a possibility of manipulating the graphene nucleation position for controllable chemical vapor deposition growth. Additionally, different dehydrogenation behaviors are detected and well understood in terms of electronic structures involved in the reactions. This study shows the potential of synthesizing high-quality graphene at relatively low temperatures with the assistance of Ni adsorption on Cu foils, and it can be extended to other metal and substrates.