Electronic structure calculations of gas adsorption on boron-doped carbon nanotubes sensitized with tungsten

Density-functional theory methods are used to investigate the adsorption of nine prevalent gas molecules (H2, O2, CO, CO2, NO, NO2, H2O, CH3OH, and NH3) on a carbon nanotube-based support material. The support is a boron-doped, single-walled carbon nanotube, which has been sensitized by the adsorption of tungsten metal clusters. Our calculations demonstrate that this hybrid adsorbent material is able to adsorb the gas molecules with varied affinity, and these interactions are characterized by analyzing the features in the projected density-of-states for each system. These calculations represent a critical step in designing high-fidelity sensor materials, selective adsorbents, and more effective catalysts.