A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction

presenting the highest value of turnover frequency, it suffers a strong structural deformation over the completion of a reaction cycle, indicating that the catalytic activity can be altered.