Fizzy water ice in space: CO$_2$ adsorption, binding energies and its fate in a protoplanetary disk

TL;DR

This study derives a bimodal binding energy distribution for CO2 on water ice, assessing its impact on CO2 gas and ice fractions in protoplanetary disks and spectral features, advancing astrochemical modeling accuracy.

Contribution

It introduces an accurate BE distribution for CO2 on water ice and evaluates its effects on disk chemistry and spectral signatures, improving astrochemical models.

Findings

CO2 BEs follow a bimodal Gaussian distribution with specific parameters.

Using BE distribution extends the gas fraction in protoplanetary disks.

Pre-exponential factors significantly influence snowline location.

Abstract

CO2 is the third most abundant ice component found on dust grains in star-forming regions and a common ingredient of exoplanet atmospheres. Characterization of its adsorption properties on ices through the binding energy (BE) is essential for accurate astrochemical modelling and understanding chemical inheritance in planet formation. We aim to derive an accurate BE distribution of CO2 on water ices. Our goal is to understand the impact of the BE distribution on the abundance of gaseous and frozen CO2 in a generic protoplanetary disk and the spectral absorption features of frozen CO2. The ACO-FROST procedure is used for computing the BE distribution, where CO2 molecules are adsorbed on several sites of an amorphous water ice grain model. The BEs are computed using an ONIOM scheme. The BEs of CO2 follow a bimodal Gaussian distribution characterised by the following parameters: {\mu}1 = 1648K, {\sigma}1=229K, {\mu}2=2339K, {\sigma}2=274K.For each BE bin, the pre-exponential factor was estimated using two models and the Polanyi-Wigner relationship. Comparison with previous studies, both experimental and computational, show good agreement on the range of the BEs. The impact of the adsorption on water ice on the spectral features of CO2 molecule is evaluated. The coverage simulation shows the non-wetting properties of CO2 on the water ice surface. We discuss the impact of using a BE distribution and different pre-exponential factors to calculate the partitioning between the ice and gas in a generic protoplanetary disk. We confirm that the use of BE distribution to model the gas and ice fractionation in a protoplanetary disk causes the gas fraction to be significantly more extended. Furthermore, we show that the prefactor has a significant impact on where the snowline forms and on the final extent of the gas fraction in the disk.