Beschreibung:
The geometric structural, electronic, adsorptive and catalytic properties of BiPdn (n = 2-20) clusters by DFT method so as to explore potential stable and efficient small-size catalysts. The largest electronegativity and Mulliken charge population of BiPd12 cluster may indicate its strongest electronic interaction among the clusters. The lowest adsorption energies Eads of NO and CO gas molecules show that both molecules may be most easily adsorbed on BiPd12 and BiPd17 clusters, respectively. The (NO)2 dimmer can act with Pd to form a five-membered ring through the dime mechanism, with the unstable (NO)2 on BiPd12 easily decomposed into a N2 O molecule and leaving an oxygen atom at the active site. Then the remaining Oads on BiPd12 can combine with CO to form CO2. It seems that BiPd12 cluster has the highest symmetry and stability as well as potentially high catalytic activity electrochemical reduction of NO