Adsorption of Carbohydrazide on Au(111) and Au3Ni(111) Surfaces

Carbohydrazide (CH6N4O) is a potential substitute to hydrazine in fuel cell applications. This paper presents a theoretical study on the adsorption of carbohydrazide on Au(111) and Au3Ni(111) surfaces using first principles calculations based on density functional theory. Results show that without van der Waals correction in the calculations, carbohydrazide weakly physisorbs on Au(111), corroborating the experimentally observed high overpotential requirement for carbohydrazide oxidation on Au catalyst. An enhanced reactivity is observed by alloying Au with Ni due to the emergence of a localized d-band near the Fermi level that interacts strongly with the HOMO of carbohydrazide. On Au3Ni(111), a N-Ni bond between carbohydrazide and the surface is formed, characterized by the hybridization of N-p(z) and Ni-d(zz) states. These results pose insights into the use of 3d transition metals as alloying components in enhancing the reactivity of Au catalyst for carbohydrazide oxidation. [GRAPHICS] .