Alanine boronic acid functionalized UiO-66 MOF as a nanoreactor for the conversion of CO 2 into formic acid.

The alarming increase in the atmospheric CO 2 concertation is a global concern today. Thus, the researchers around the globe are finding ways to decrease the amount of CO 2 in the atmosphere. Converting CO 2 into valuable chemicals like formic acid is one of the best ways to address this issue, but the stability of the CO 2 molecule poses a great challenge in its conversion. To date various metal-based and organic catalysts are available for the reduction of CO 2 . Still there is a great need for better, robust and economic catalytic systems and the advent of functionalized nanoreactors based on metal organic frame works (MOF) have opened a new dimension in this field. Thus, in the present work UiO-66 MOF functionalized with alanine boronic acid (AB) have been theoretically investigated for the reaction of CO 2 with H 2 . The density functional theory (DFT) based calculations were carried out to probe the reaction pathway. The result shows that the proposed nanoreactors can efficiently catalyze the CO 2 hydrogenation. Further, the periodic energy decomposition analysis (pEDA) unveils important insights about the catalytic action of the nanoreactor.