First principles computational investigation on the possibility of Pt-decorated SiC hexagonal sheet as a suitable material for oxygen reduction reaction

We have also examined the O2 adsorption properties of Pt-decorated graphene, h-BN and h-SiC sheets for possible tunability of O2 adsorption strength of systems under study. We found that h-SiC sheet possess a weakened O2 adsorption energy among the selected substrates. In view of the strong stability of adsorbed Pt atom on h-SiC sheet and relatively weaker O2 adsorption energy, one can expect that h-SiC might be a promising material for support assistant as well as increasing the catalytic activity of Pt atoms compared to graphene and h-BN substrates. This may attribute to preventing aggregating of Pt atoms due to the strong fastening nature of the h-SiC sheet and also by affording a balance in the O2 adsorption strength that lead to enhanced catalyst turnover. Therefore, our first principles findings offer a unique opportunity for design and applications of SiC-based nanoscale supports in fuel cell technology.