Adsorption behavior analyses of several small gas molecules onto Rh-doped single-walled carbon nanotubes

Owing to the excellent adsorption performance, the transition metal-decorated carbon nanotubes (CNTs) have received widespread attention, and consequently have served an increasingly important role in the areas of gas detection and storage recently. Based on density functional theory method, a novel Rh-modified single-walled CNT is proposed in the present work to explore its adsorption behaviors upon some small gas molecules including CO, CO, CH, CH and SO for the sake of suggesting potentially promising materials in terms of gas adsorbent/sensors. The calculated results indicated that Rh–CNT has good adsorption performance upon CO, CH and SO molecules given their large adsorption energies and small adsorption distances while exhibiting insensitivity towards CO and CH due to their weak interaction basically depending on Van der Waals’ force. Our calculations are meaningful for providing experimentalists with strong theoretical foundation in further applications of such novel sensing material.