Towards attainment of value-added chemicals with industrial applications over versatile LaCo1-xMnxO3±δ perovskites: In-depth computational interrogation of catalyst properties

Multicationic LaCo_1-xMn_xO_3±δ perovskites are versatile catalysts showing transfer hydrogenation, esterification, and etherification reactions in different functional groups of the substarte in one-pot catalytic system. The as-synthesized LaCo_1-xMn_xO_3±δ perovskite catalysts exhibited good catalytic conversions of up to 97 % for the aldehydes such as crotonaldehyde, furfural, cinnamaldehyde, and hydrocinnamaldehyde, and up to 60 % for carboxylic acids such as levulinic acid and 85 % for keto substrates like γ-valerolactone to value-added chemicals. The perovskites also exhibited excellent selectivity towards the desired product for all the carbonyl-containing compounds except for the transformation of crotonaldehyde which formed two products. The metal ratios at the B-site (B and B^`) of the perovskite structure exert a direct influence on the catalytic activity in conversion of carbonyl-containing compounds. It was noted that the adsorption strengths of the two substrates are central to the activity of the perovskites catalysts. Furthermore, coupled with the adsorption strength, the orientation of the substrate plays a significant role in defining catalyst performances.