The NO adsorption and dissociation on neutral, charged and Ni-doped Pd-13 clusters were studied by using density functional calculations. Our results revealed that NO always prefers to adsorb on the hollow site rather than the top or bridge sites. However, the charge state and Ni doping remarkably influence NO adsorption energy, dissociation barrier and reaction energy. The reaction on Pd-(1) over bar3 has the lowest energy barrier and largest reaction energy. The Hirshfeld charge analysis discloses that the origin of the catalytic activity difference is the charge transfer from clusters to NO in the metastable NO adsorption state. (C) 2016 Elsevier B.V. All rights reserved.