LAUSR

The alarming increase in the atmospheric CO2 concertation is a global concern today. Thus, the researchers around the globe are finding ways to decrease the amount of CO2 in the atmosphere. Converting CO2 into valuable chemicals like formic acid is one of the best ways to address this issue, but the stability of the CO2 molecule poses a great challenge in its conversion. To date various metal‐based and organic catalysts are available for the reduction of CO2. 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 CO2 with H2. 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 CO2 hydrogenation. Further, the periodic energy decomposition analysis (pEDA) unveils important insights about the catalytic action of the nanoreactor.