Fig. 1: Theoretical insight into BzOH adsorption on Pd-based catalysts.
From: Conjugated dual size effect of core-shell particles synergizes bimetallic catalysis
a Calculated contractions for (111) interlayer spacing and in-plane distance (in average) for various Au clusters relative to that of Au bulk. b Comparison of calculated contractions for (111) interlayer spacing (on average) over various Au clusters/particles with those measured by transmission electron microscopy. c Models of representative AuNPs@Pd1ML clusters and Au(111)@PdnML slab models; the yellow and blue balls are Au and Pd atoms, respectively. d The adsorption energies of BzOH on AuNP@Pd1ML (pink circle) and Au(111)@PdnML (pink square), and the blue counterparts represent the results without the presence of the Au core inside (for AuNPs@Pd1ML clusters) or the Au substrate underneath (for Au(111)@PdnML slabs). e Top views of BzOH adsorption on Au55@Pd92 (blue = Pd, gold = Au, black = C, white = H, red = O) and the charge density difference contours upon BzOH adsorption on Au55@Pd92, Au309@Pd252, and Au(111)@Pd1ML. The navy blue and yellow contour areas represent the depletion and accumulation of electrons, respectively.
