Structure, Stability, Properties, and Application of Atomically Thin Coinage Metal Flatland in Graphene Pore: A Density Functional Theory Calculation

Abstract

2D metals are emerging materials in the 2D nanomaterials family and a rapid development is seen in the past few years. The properties of material that play a crucial role to determine their application in various fields need to be explored. Herein, a patch consisting of seven to nine coinage metal (Cu, Ag, and Au) atoms is created in the pore of graphene. Electronic properties, work function, and the interaction energy using periodic energy decomposition analysis (pEDA) of the materials are calculated using density functional theory (DFT). Carbon monoxide (CO) adsorption studies on these surfaces are also performed. All the metal atoms are found to align themselves in hexagonal arrangement in the graphene pore. All the materials with an exception of eight‐Au‐patched graphene are found to be metallic. The eight‐Au‐patched graphene is a low bandgap semiconductor exhibiting a direct bandgap of 0.23 eV. CO molecule adsorbs strongly on Cu‐patched surfaces in comparison to Ag‐ and Au‐patched surfaces. The interaction energy of CO is observed to be higher on seven‐Cu‐patched graphene as compared with Ag‐ and Au‐patched graphene.