Computational study demonstrates barrierless adsorption and activation of carbon dioxide on small iron clusters, highlighting low-cost potential for catalytic carbon capture.
In this article, we report a comprehensive computational investigation on the adsorption and activation of carbon dioxide (CO 2 ) on the surface of small iron clusters, Fe n ( n = 2–7). The adsorption process in each system was investigated following a two-dimensional potential energy surface (2D-PES) scans. The calculated adsorption energies range between −57 and −112 kJ mol –1, indicating a strong and favorable binding. The most stable adsorption products were characterized with a bicoordinated bend CO 2 moiety with two Fe–C bonds on the edge of the clusters. All Fe n clusters have shown a barrierless CO 2 adsorption process. The adsorption of CO 2 on the Fe 2–7 clusters resulted (a) ∼0.09 Å elongation of the CO bond lengths, (b) bending of the OCO bond angles ∼47°, (c) red-shifted ν CO stretching frequencies ∼700 cm –1 and (d) significant reduction of CO bond strength and order. The strong adsorption and high activation of CO 2 were attributed to charge transfer from the electron-rich iron clusters to the CO 2 . The results revealed the applications of small metal clusters for barrierless adsorption and efficient activation of CO 2 . These findings hold significance in the pursuit of efficient and economical catalytic processes for capturing and recycling CO 2, thereby contributing to a sustainable future.
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Shabeeb et al. (2025) studied this question.
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