Unveiling the role of hydroxyl groups in glycerol as a critical descriptor for efficient electrocatalytic reforming of biomass molecules using PtCu alloy nanoparticle catalysts

Glycerol, one of the main byproducts of biodiesel production, has recently attracted attention since it can co-generate electricity and valuable chemicals via electrochemical glycerol oxidation reaction (EGOR). Due to the complexity of EGOR, there have been many arguments about its pathways to find the environmental conditions for producing targeted chemicals. The studies to find the representative descriptor that affects EGOR were performed, using a combination of ab-initio computational and experimental approaches. A novel porous carbon (PC) was employed as an effective support material to synthesize PtCu/PC catalysts, and then various electrochemical analyses were carried out. The adsorption energies of hydroxide and the binding strength of the hydroxyl groups in the glycerol on the catalysts were compared using a crystal orbital Hamilton population (COHP) analysis. Consequently, we found the tendency in the binding strength of hydroxyl group as a critical descriptor, rationalizing why the PtCu3/PC catalyst revealed the highest mass activity for EGOR.