Experimental and Computation Studies of the Reaction of Hydrogen Peroxide and Methyl Hydroperoxide on Molybdenum Hydrogen Bronze Surfaces

Structure and Electronic Properties of Small Silver–Gold Clusters on Titania Photocatalysts for H2O2 Production: An Investigation with Density Functional Theory

“…Therefore, the dissociation probability of the O–O bond of H 2 O 2 becomes higher in Pd-based catalysts compared to non-Pd-based catalysts and alloy Pd-based catalysts. On the other hand, H 2 O 2 adsorption energy ranges differ from −0.32 for Pd(111) and −0.36 eV for Pd(100), to −0.4 eV and −0.67 eV for different sites of Pd 12+12+7 cluster (B3LYP as the Hamiltonian and LANL2DZ as the basis), to −1.1 and −1.24 eV for H 0.33 MoO 3 (100) (B3LYP and 6-311++G­(d,p) basis set), to −1.49 eV for (010)-2 B–Nb 2 O 5 , to −0.17, −0.18, −0.21, and −0.24 eV for Pd monomer, dimer, trimer, and pure Pd surrounded by Au atoms (GGA-PW91 approximation and PAW pseudopotentials), respectively. Therefore, poisoning of the catalyst surface by H 2 O 2 is less significant in alloy Pd-based catalysts as a result of lower adsorption energies.…”