ArticleJournal of molecular modeling2015
Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets.
Article in Journal of molecular modeling, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Insights into the adsorption behaviors of pristine and Fe-doped WXRSC advances · 2026Article
- BCACS omega · 2023Article
- CuO-decorated ZnO nanotube-based sensor for detecting CO gas: a first-principles study.Journal of molecular modeling · 2021Article
- Al-Doped MoSeACS omega · 2021Article
- Adsorption of SFNanoscale research letters · 2020Article
- High cell voltage and storage capacity of graphyne as the anode of K-ion batteries: computational studies.Journal of molecular modeling · 2020Article
- Stable H-Terminated Edges, Variable Semiconducting Properties, and Solar Cell Applications of CACS omega · 2018Article
- A computational study on the endohedral alkali metal and ion BJournal of molecular modeling · 2018Article
- Selective detection of cyanogen halides by BN nanocluster: a DFT study.Journal of molecular modeling · 2017Article
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Authors and funding
2 authors.
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Abstract
The potential application of the intrinsic and extrinsic (8,0) zigzag single-walled C3N nansheets as chemical sensor for CO molecules has been investigated using density functional theory calculations. The calculation shows that the pristine sheet is a semiconductor with a HOMO-LUMO gap (Eg) of about 2.19 eV. The pristine and B-doped sheets can weakly adsorb a CO molecule with the adsorption energies of -4.8 and -4.6 kcal mol(-1), and their electronic properties are not sensitive to this molecule. By replacing a C atom with an Al atom, localized impurity states are induced under the conduction level of the sheet. The binding interaction between the CO molecule and the Al-doped sheet becomes much stronger (Ead = -17.8 kcal mol(-1)). After the adsorption of CO on the Al-dope sheet, the Eg of the sheet is significantly decreased from 1.07 to 0.73 eV. This leads to a sizable increase in the resistance of the tube. Thus, the Al-doped sheet can show the presence of CO molecules by an electronic signal because of the change in its resistance and conductivity.
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Registered trials
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