The Structure–Activity Relationship of CuO in the Catalytic Conversion Reaction of Glycerol to Lactic Acid

Abstract

Three types of CuO with different micro–structures were applied to catalyze the conversion of glycerol to lactic acid. The structure–activity relationship between CuO and its catalytic performance was investigated by combining experiments and theoretical calculations. We demonstrated that two CuO samples (CuO–BCC and CuO–CA), as prepared by calcining copper salts, show larger lattice spacing than that of commercial CuO (CuO–COM). In the catalytic experiments, CuO–BCC, which had the largest lattice spacing (d = 0.2480 nm), exhibited the highest yield of 78.54% for lactic acid. The lattice strain caused by lattice expansion was considered more favorable for CuO–BCC in adsorbing glycerol molecules, thereby improving the conversion of glycerol to lactic acid. The DFT simulation calculation results further prove that CuO–BCC has a larger adsorption energy for glycerol and a smaller thermodynamic energy barrier for the dehydrogenation of glycerol to form the key intermediate products (glyceraldehyde and 1,3-dihydroxyacetone) than CuO–COM. This study demonstrates the role of lattice strain effects in the development of catalysts and provides ideas for catalytic glycerol-selective oxidation studies.

Keywords

• glycerol
• lactic acid
• CuO
• structure–activity relationship
• catalytic oxidation
• DFT