Catalytic activity and underlying atomic rearrangement in monolayer CoOOH towards HER and OER

Abstract For efficient hydrogen and oxygen production, design and synthesis of cost-effective, stable and active materials are inevitable. In this work, the catalytic activity of 2D CoOOH towards hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) has been investigated using first principles calculations based on density functional theory. The adatom induced structural rearrangement have been investigated from structural parameters as well as charge redistribution in 2D CoOOH. The preferred site for hydrogen and oxygen adsorption were found to be the top site of oxygen atom of 2D CoOOH. The catalytic activity of HER and OER towards 2D CoOOH was studied by calculating the Gibbs free energy. Our study revealed that the 2D CoOOH serve better as a catalyst for HER than OER with adsorption energy of −0.45 and −3.68 eV respectively suggesting its efficient use for hydrogen production. We further investigated the changes in electronic properties of 2D CoOOH on adsorption of hydrogen and oxygen atom.