Promotional effect of nitrogen-doped and pore structure for the direct synthesis of hydrogen peroxide from hydrogen and oxygen by Pd/C catalyst at ambient pressure

Nitrogen-doped porous carbon is potential support for directly synthesizing H 2 O 2 from H 2 and O 2 . Here, density functional theory (DFT) was used to study the effect of N -doped porous carbon on H 2 O 2 directly synthesized. The theoretical calculation results showed that N -doped improved H 2 O 2 productivity and H 2 conversion by increasing the dispersion of Pd nanoparticles and the Pd 0 /Pd 2+ ratio. However, N -doped decreased H 2 O 2 selectivity by reducing oxygen's dissociation energies. The experimental results showed that adjusting the pore structure of N -doped porous carbon could improve the adverse effects of N -doping for H 2 O 2 selectivity. The H 2 O 2 productivity and selectivity of Pd/C catalyst with a macropore-mesoporous-microporous hierarchical porous structure were up to 328.4 mol H2O2 ·kg cat -1 ·h −1 and 71.9 %, respectively, at ambient pressure. The macropore structure enhances the transfer and diffusion performance of the catalyst and effectively inhibits the effect of N -doping on O O bond dissociation, which improves H 2 O 2 productivity and selectivity. This research provides a possible solution for designing a high-performance Pd/C catalyst to directly synthesize H 2 O 2 from H 2 and O 2 at ambient pressure.