Binding Energies of Astrophysically Relevant Molecules on CO$_2$ Clusters: Benchmarking and the Donor-Acceptor Origin of Surface-Dependent Binding

Carbon dioxide (CO $_{2}$ ) is among the most abundant interstellar ices and has been observed by JWST in water-rich mixtures and pure CO $_{2}$ environments. Astrochemical models adopt binding energies (BEs) measured on water ice because few BEs are available for CO $_{2}$ ice. We calculate BE distributions for twelve adsorbates (N $_{2}$ , CH $_{4}$ , HCl, C $_{2}$ H $_{2}$ , H $_{2}$ S, HF, HCN, H $_{2}$ CO, HCOOH, HNC, CH $_{3}$ OH, H $_{2}$ O) on CO $_{2}$ clusters containing two to five molecules using DFT calibrated against CCSD(T)/CBS, a coupled-cluster treatment extrapolated to the complete-basis-set limit. Binding strength depends on whether the adsorbate requires the surface to donate a hydrogen bond (H-bond). CO $_{2}$ can accept an H-bond but cannot donate one, and all six species compared with water ice from Ahmad et al. (2026) bind more weakly on CO $_{2}$ . The ratio of the BE on CO $_{2}$ to water ice ranges from 0.66 for H $_{2}$ CO and 0.75 for H $_{2}$ O to 0.87 for CH $_{3}$ OH, 0.89 for HCOOH and 0.92 for C $_{2}$ H $_{2}$ . Formaldehyde is predicted to desorb near 57 K from CO $_{2}$ -rich ice, compared with 85 K from water-rich ice, and could contribute to cold gas-phase H $_{2}$ CO. Although the mean binding energies are changing with cluster size for several species, the differences can be traced to local binding interactions likely to remain important in larger ice models. The BEs vary by more than 500 K between sites, while the desorption peaks range from 11 K for CH $_{4}$ to 132 K for HCOOH. The limited H-bonding capacity of CO $_{2}$ may favour separation of mixed H $_{2}$ O:CO $_{2}$ ice into CO $_{2}$ -rich domains.

Binding Energies of Astrophysically Relevant Molecules on CO $_{2}$ Clusters: Benchmarking and the Donor-Acceptor Origin of Surface-Dependent Binding

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Binding Energies of Astrophysically Relevant Molecules on CO $_{2}$ Clusters: Benchmarking and the Donor-Acceptor Origin of Surface-Dependent Binding

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Binding Energies of Astrophysically Relevant Molecules on CO22​ Clusters: Benchmarking and the Donor-Acceptor Origin of Surface-Dependent Binding

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Binding Energies of Astrophysically Relevant Molecules on CO22​ Clusters: Benchmarking and the Donor-Acceptor Origin of Surface-Dependent Binding

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Binding Energies of Astrophysically Relevant Molecules on CO $_{2}$ Clusters: Benchmarking and the Donor-Acceptor Origin of Surface-Dependent Binding

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Binding Energies of Astrophysically Relevant Molecules on CO $_{2}$ Clusters: Benchmarking and the Donor-Acceptor Origin of Surface-Dependent Binding

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