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With the rapid growth of industrialization, deforestation, and burning of fossil fuels, undeniably there has been an incredible escalation of the CO₂ concentration in the atmosphere. In order to mitigate the problem, the capture and utilization of CO₂ in different value-added chemicals have thus remained topics of concerned research for more than a decade. Accordingly, we have performed molecular -level catalytic hydrogenation of CO₂ to formic acid using bare [Cu₂]^0,±1 dimers as catalysts. The entire investigation has been performed using a density functional theory (DFT) method employing the Perdew–Burke–Ernzerhof (PBE) functional with the def2TZVPP basis set to explore the different possible routes and efficiency of the catalysts. Results reveal the feasibility of H₂ dissociation on all three Cu₂, Cu₂⁺, and Cu₂^– dimers. The negatively charged hydride formed during H₂ dissociation on Cu₂ and Cu₂⁺ dimers …