Understanding the performance differences of palladium–tin
(Pd–Sn) nanocrystal phases lays the foundation to fine-tune
their catalytic activity in direct hydrogen peroxide (H2O2) synthesis (DHS). This study prepared hexagonal Pd3Sn2, orthorhombic Pd2Sn, and cubic Pd3Sn nanoparticles by solvothermal synthesis for DHS. The results
reveal that hexagonal Pd3Sn2/TiO2 exhibits a superior DHS performance, as well as lower H2O2 degradation and hydrogenation, compared to orthorhombic
Pd2Sn/TiO2, cubic Pd3Sn/TiO2, and Pd/TiO2. Detailed characterization and theoretical
calculations indicate that hexagonal Pd3Sn2/TiO2 with higher PdO and SnO
x
contents
presents lower adsorption and desorption capacities of hydrogen and
oxygen than other catalysts. H2O2 can be rapidly
generated once H2 and O2 are adsorbed on hexagonal
Pd3Sn2/TiO2. High productivity and
selectivity of H2O2 are achieved due to the
lower energy barrier for the initial hydrogenation of *O2 to *OOH and the stability of H2O2 on hexagonal
Pd3Sn2/TiO2 with the (102) facet.
This study offers in-depth insights into Pd-based bimetallic alloys
for DHS from the perspective of crystalline phase engineering.