Electronic and structural properties of Sc decorated graphdiyne toward hydrogen adsorption

Abstract: Today, graphdiyne (GDY), as a two-dimensional carbon surface, is used in various fields such as gas storage, catalysis, water purification, etc. Interaction of H2 molecules with pristine carbon structures is very weak and it is essential that modifies. Transition metal decoration is a method for this purpose. Here, we studied the best site for putting Sc atom on GDY sheet, and then we put several H2 molecules on it. Results show that modification with Sc decoration can improve hydrogen adsorption of GDY, extremely.