The effect of surfactants on the synthesis of shape-controlled palladium (Pd) nanocrystals was studied using computational simulation methods. We found that the functional groups in surfactant molecules played an important role in the specific adsorption on Pd surfaces. Citric acid and ascorbic acid were found to be preferentially adsorbed onto Pd(1 1 1) and (1 0 0) planes resulting in the formation of octahedral and cubic nanocrystals, respectively. (C) 2016 Elsevier B.V. All rights reserved.