- Article
Mechanisms of Halomethane Adsorption on Functionalized Carbons: How Surface Chemistry Governs Selectivity in Realistic Gas Mixtures
- María E. Farías Hermosilla and
- Alberto G. Albesa
Halomethanes (CH3X, where X = F, Cl, Br) are potent atmospheric pollutants, and their removal via adsorption on activated carbons (ACs) is a critical remediation strategy. However, the molecular-level influence of AC surface chemistry on adsorption, especially under realistic environmental conditions, is not fully understood. This work utilizes Grand Canonical Monte Carlo (GCMC) simulations to investigate the adsorption of CH3F, CH3Cl, and CH3Br on realistic carbon models, comparing unfunctionalized graphitic surfaces (AC0) with surfaces functionalized with alcohol (AC1), carbonyl (AC2), and carboxyl (AC3) groups. We analyze the process for both pure components and in realistic mixtures (Quarantine and Pre-Shipment concentrations). Our findings reveal a critical inversion in adsorption preference. For pure components, CH3Br adsorption is highest on the unfunctionalized (AC0) surface, driven by strong adsorbate–adsorbate interactions leading to condensation, characterized by a rising isosteric heat of adsorption (
kJ/mol) that matches the enthalpy of sublimation. Conversely, in realistic humid mixtures, the pristine surface suffers a capacity collapse (>90% loss). The functionalized surfaces (especially AC3) demonstrate superior performance, exhibiting a thermodynamic selectivity of (compared to for AC0) and retaining approximately 60% of their dry-condition affinity. This study elucidates the distinct roles of surface chemistry and intermolecular forces, providing a molecular basis for designing carbon materials optimized for high selectivity in complex environmental gas streams.
6 February 2026






![Chemical structure and conversion of (a) Graphene Oxide (GO); (b) reduced Graphene Oxide (rGO). Reproduced from [5].](https://mdpi-res.com/cdn-cgi/image/w=281,h=192/https://mdpi-res.com/carbon/carbon-12-00011/article_deploy/html/images/carbon-12-00011-g001-550.jpg)

