The catalytic properties of materials are determined by their electronic structures, which are based on the arrangement of atoms. Using precise calculations, synthesis, analysis, and catalytic activity studies, we demonstrate that changing the lattice constant of a material can modify its electronic structure and therefore its catalytic activity. Pd/Au core/shell nanocubes with a thin Au shell thickness of 1 nm exhibit high H2O2 production rates due to their improved oxygen binding energy (Δ EO) and hydrogen binding energy (Δ EH), as well as their reduced activation barriers for key reactions.
Keywords: H2O2 synthesis; Pd/Au core/shell nanocubes; calculation; lattice strain; thin Au layer.