First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene

Abstract

To enhance the wettability between Ag atoms and graphene of graphene-reinforced silver-based composite filler, the adsorption behavior of Ag atoms on graphene was studied by first-principles calculation. This was based on band structure analysis, both p-type doping and n-type doping form, of the vacancy-defected and Ce-doped graphene. It was verified by the subsequent investigation on the density of states. According to the charge transfer calculation, p-type doping can promote the electron transport ability between Ag atoms and graphene. The adsorption energy and population analysis show that both defect and Ce doping can improve the wettability and stability of the Ag-graphene system. Seen from these theoretical calculations, this study provides useful guidance for the preparation of Ag-graphene composite fillers.

Investigation of Interaction of Noble Metals (Cu, Ag, Au, Pt and Ir) with Nanosheets

“…In addition, graphene and graphene-like materials have been used as templates for the synthesis of different noble-metal composites, providing a great performance in electrocatalytic applications, such as carbon dioxide (CO ) reduction and hydrogen evolution reaction [ 12 ]. Numerous computational and experiments were performed to study and evaluate the adsorption characteristics of graphene and graphene-like metals (see, for example, in [ 4 , 10 , 11 , 13 , 14 , 15 , 16 , 17 , 18 , 19 ]), but there are few works in this area that have used mathematical modeling, and new mathematical models are needed to secure the full import of nanotechnology into this area. Therefore, we used mathematical modeling techniques that are necessary to formulate explicit analytical criteria and ideal model behaviour to complement the efforts of experimentalists.…”

Effects of Defects and Doping on an Al Atom Adsorbed on Graphene: A First-Principles Investigation

“…Moreover, new bands are also introduced between the top of the valence band and the bottom of the conduction band. For the Ag atom on VG [14], there are also new bands introduced. The results of the two studies are similar.…”

“…The first-principles calculation is not limited by materials and instruments in the field of composite material interface bonding, bonding type, interface electronic structure, or other fields, making up for the shortcomings of the experiment. Zhou et al [14] studied the adsorption of Ag on defective and Ce-doped graphene by first-principles calculation. They obtained data on the adsorption energy and charge transfer, which are usually difficult to obtain via experiments.…”