The role of Al-nanoclusters and doped Al-nanoclusters on Oxygen Reduction Reaction (ORR): DFT study

Recent advances in the field of electro catalysis, particularly focusing on the oxygen reduction reactions (ORR) for producing eco-friendly energies is the one of the main aim for researchers. Especially in this study we highlight study the Al-nanoclusters doped by transition metals affects for ORR. Aluminum nanoclusters, due to their nanoscale dimensions and unique electronic and structural properties, have garnered significant interest across various scientific fields, including chemistry, physics, and materials science. One of the key applications of these nanoclusters is their ability to activate oxygen molecules for chemical reactions. here, the catalytic performance of Al-nanocluster as well as doped Al-nanocluster in activation of the oxygen molecule are investigated by using density functional theory (DFT). The tetrahedral isomer of Al-nanocluster is more stable than its rhombus isomer and have lower energy that lead to more stability and also exhibit lower energy for activation of the oxygen molecule. Ultimately doping transitional metal as Nickel and Cobalt makes nanoclusters more inactive with the oxygen-oxygen bond cleavage. So these underscores the potential advantages of Al-nanocluster for enhancing the efficiency of eco-friendly energy systems.

کلیدواژه ها:

DFT calculations ، Al-nanocluster ، ORR ، doping transition metals