Origin for the chloride and citrate ions tuned morphology of Pd particles

•Origin of Cl and CA tuned Pd particle shape is revealed by DFT + Wulff construction.•High chemical potential of adsorbate favors the particle formation with same facet.•Adsorbate number per unit area affect surface stability more than adsorption energy.•Adsorbate rigidity/flexibility affects its number per unit area and particle shape.•The insights can guide particle synthesis in desired shape for various application.