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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1006312
- Journal Information:
- Chemical Physics Letters, 482(4-6):274-280, Vol. 482, Issue 4-6; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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