Fig. 5: DFT calculation of H2 and phenylacetylene over the PdPtRuCuNi (111) surface.
From: Ambient hydrogenation of solid aromatics enabled by a high entropy alloy nanocatalyst
a Binding energies of dissociated H species at the hollow and bridge sites of a representative PdPtRuCuNi slab (upper panel) and at the hollow (with subscript “h”) and bridge (with subscript “b”) sites of Pd, Pt, Ru, Cu, Ni slabs (lower panel). b The absorption energy of PhA over the (111) surface of PdPtRuCuNi (above) and Pd, Pt, Ru, Cu, Ni (below) catalysts. c The first-step hydrogenation reaction barriers of the alkynyl and phenyl groups in PhA over PdPtRuCuNi (111). d The first-step hydrogenation reaction barriers of the phenyl groups in phenylethane over PdPtRuCuNi (111), Pd (111), and Ru (111). e Reaction pathways for the hydrogenation of DEB over PdPtRuCuNi HEA nanocatalysts.
