ArticleJournal of molecular modeling2013
Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes.
Article in Journal of molecular modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 37 citations in OpenAlex.
- Utility of structural engineering on the monitoring of acrolein by aluminum nitride nano tube.Journal of molecular modeling · 2024Article
- A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries.Journal of molecular modeling · 2021Article
- Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries.Journal of molecular modeling · 2021Article
- First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified AlNanomaterials (Basel, Switzerland) · 2020Article
- Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug.Journal of molecular modeling · 2020Article
- A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries.Journal of molecular modeling · 2017Article
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Using density functional theory, we studied the adsorption of an N(2)O molecule onto pristine and Si-doped AlN nanotubes in terms of energetic, geometric, and electronic properties. The N(2)O is weakly adsorbed onto the pristine tube, releasing energies in the range of -1.1 to -5.7 kcal mol(-1). The electronic properties of the pristine tube are not influenced by the adsorption process. The N(2)O molecule is predicted to strongly interact with the Si-doped tube in such a way that its oxygen atom diffuses into the tube wall, releasing an N(2) molecule. The energy of this reaction is calculated to be about -103.6 kcal mol(-1), and the electronic properties of the Si-doped tube are slightly altered.
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Registered trials
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