We examined the oxygen evolution reaction (OER) and reduction (ORR) of Pt-based Pt3M/Pt nanoalloy catalysts (where M represents a 3d transition metal) for bifunctional electrocatalysts using spin-polarized density functional theory calculations. First, stability catalyst was investigated by calculating bulk formation energy surface separation energy. Using calculated adsorption energies OER/ORR...

Non-noble metal-based hydrogenation catalysts have limited practical applications because they exhibit low activity, require harsh reaction conditions, and are unstable in air. To overcome these limitations, herein we propose the alloying of non-noble metal nanoparticles with phosphorus as a promising strategy for developing smart that both excellent activity air stability. We synthesized novel...

Using density-functional theory, we predict stable alloy configurations (ground states) for a 1 nm Pt-Pd cuboctahedral nanoparticle across the entire composition range and demonstrate their use as tunable alloy catalysts via hydrogen-adsorption studies. Unlike previous works, we use simulated annealing with a cluster expansion Hamiltonian to perform a rapid and comprehensive search that encompa...