PdCu single atom alloys supported on alumina for the selective hydrogenation of furfural

Understanding Activity Trends in Furfural Hydrogenation on Transition Metal Surfaces

“…1 order of magnitude than Cu(111), indicating that the introduction of undercoordinated sites on Cu surfaces might lead to increase in the activity for furfuryl alcohol production. A similar trend is observed on weak-binding surfaces including Ag and Au with the stepped 60 Ni, 61 Pd, 62 Pt, 63 PdCu, 62 Cu 216 Pd 1 , 62 and Cu 20 Pt 1 . 63 Note that the ΔE FCHO on the x-axis corresponds to the ( 111 (211) surfaces predicted to have higher activity than (111) surfaces.…”

“…The simulated activity volcano (for monometallic surfaces) in Figure 4b suggests that there remains space for improvement in activity, which can also be seen in the experimental TOF data that was obtained at similar reaction conditions in Figure 4a. 62 To identify catalyst materials that might be closer to the top of the activity volcano in Figure 4b, we studied bulk alloys and single-atom alloys (SAAs) by combining one metal on the weak-binding leg, i.e., Cu and one metal on the strongbinding leg, for example, Pt, Pd, and Ni. For the convenience of direct synthesis in experiments, we only considered alloy candidates that have been reported in previous experimental studies of C�O hydrogenation reactions performed under similar reaction conditions (temperature and pressure).…”

Understanding activity trends in furfural hydrogenation on transition metal surfaces

“…CuPd, CuPt, CuCo and CuNi bulk alloys and Ir, Rh, Ni, Pd, Pt-doped Cu single atom alloys show improved activity for furfural hydrogenation compared to their parent metals. This observation is in line with the experimental observations in Figure 4a: Cu216Pd1 single atom alloy in Ref 59 shows over two orders of magnitude higher TOF towards furfuryl alcohol than Cu and Pd on Al2O3 support; dilute CuPt alloys in Ref 60 are predicted to have more than one order of magnitude higher TOF compared to pure Cu and Pt catalyst. However, these alloy candidates have the disadvantage that they still contain expensive noble metals (Pt, Pd).…”

“…The simulated activity volcano (for monometallic surfaces) in Figure 4b suggests that there remains space for improvement in activity, which can also be seen in the experimental TOF data that was obtained at similar reaction conditions in Figure 4a. 59 In order to identify catalyst materials that might be closer to the top of the activity volcano in Figure 4b, we studied bulk alloys and single atom alloys (SAAs) by combining one metal on the weak-binding leg, i.e., Cu and one metal on the strong-binding leg, e.g., Pt, Pd and Ni. For the convenience of direct synthesis in experiments, we only considered alloy candidates which have been reported in previous experimental studies of C=O hydrogenation reactions performed under similar reaction conditions (temperature and pressure) [61][62][63][64][65] .…”

A Magnetically Separable Pd Single‐Atom Catalyst for Efficient Selective Hydrogenation of Phenylacetylene

“…A possible mechanism is proposed as the following. [45,46] The Pd single atoms activated the dissociation of hydrogen molecules, while the Ni@G support could adsorb substrate molecules. Subsequently, the spillover of hydrogen atoms from Pd atoms to the graphene shells inevitably occurs to promote the hydrogenation reaction.…”