Design of the catalytic properties and structure of zeolite materials play a key role in efficient transformation of biomass to sustainable chemicals. In the present study, we have designed theoretical and experimental approach for the production of acrylic acid (AA) from lactic acid (LA) over zeolite catalysts. Various BEA zeolites modified with metals (Co, Cu and Fe) were prepared using ion exchange and sonication methods. In the theoretical studies the metal M–O–M dimers have been found to be stable above oxygen bound with aluminium centers of BEA zeolite. The mechanism of direct LA dehydration over the Co–, Cu– and Fe–BEA zeolites has been proposed. Experimentally, the investigated catalysts trend in following byproduct formation: AA, propionic acid (PA), 2,3-pentanedione (2,3-PD) or acetaldehyde (AC). The best selectivity towards acrylic acid was achieved in the presence of the Co– and Cu–BEA catalysts prepared by the sonication method.
