DFT study on stability and H2 adsorption activity of bimetallic Au79−nPdn (n = 1-55) clusters

► Stability of Pd substitution type is face > mid-edge > corner > edge. ► H2 adsorption activity is in contrast with the stability of Pd substitution type. ► Non-activated dissociation of H2 occurs in Au36Pd43−3 with high thermal stability. ► εd agrees with that Pd at edge and corner are more active than face and mid-edge.