Journal ArticleDOI
Carbon nanocone as an ammonia sensor: DFT studies
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TLDR
In this paper, the NH3 molecule preferentially tends to attach to the apex of the carbon nanocone through its N atom, releasing energy of 54.28 kcal/mol, and the field electron emission current may be enhanced from CNC surface upon the adsorption process.Abstract:
Adsorption of NH3 molecule on a carbon nanocone (CNC) was investigated using density functional theory in terms of energetic, structural, and electronic properties. It is mainly demonstrated that (i) the NH3 molecule preferentially tends to attach to the apex of the CNC through its N atom, releasing energy of 54.28 kcal/mol, (ii) the CNC may be a promising candidate in gas sensor devices in order to detect the NH3 molecule, and (iii) the field electron emission current may be enhanced from CNC surface upon the adsorption process.read more
Citations
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Monolayer Ti₂CO₂: A Promising Candidate for NH₃ Sensor or Capturer with High Sensitivity and Selectivity.
TL;DR: The study widens the application of monolayer Ti2CO2 not only as the battery material, but also as the potential gas sensor or capturer of NH3 with high sensitivity and selectivity.
Journal ArticleDOI
Structure, Properties, Functionalization, and Applications of Carbon Nanohorns
TL;DR: The structure, synthesis, and topology of carbon nanohorns are described, a detailed review of nanohorn chemistry is provided, and a new approach to separating these "dahlia-like" clusters into individual nanocones is overcome.
Journal ArticleDOI
MXenes: Reusable materials for NH3 sensor or capturer by controlling the charge injection
TL;DR: In this article, the interaction between NH 3 and O-terminated semiconducting MXenes with different charge states is considered by using first-principles simulations, and it is shown that NH 3 could be strongly adsorbed on M 2 CO 2 with apparent charge transfer, which renders them the potential candidates as the NH 3 sensor or capturer.
Journal ArticleDOI
Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study
Dmitry Olegovich Bokov,Abduladheem Turki Jalil,Forat H. Alsultany,Mustafa Z. Mahmoud,Wanich Suksatan,Supat Chupradit,Maytham T. Qasim,Parvaneh Delir Kheirollahi Nezhad +7 more
TL;DR: In this paper , the impact of Ir-decoration on the sensing performance of a GaN nanotube (GaNNT) in the detection of mesalamine (MA) was examined.
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Arsenene nanoribbons for sensing NH3 and PH3 gas molecules – A first-principles perspective
TL;DR: In this paper, the electronic and adsorption characteristics of ammonia (NH3) and phosphine (PH3) gas molecules on hydrogenated armchair arsenene (arm-HAs) and hydrogenated zigzag arsenene nanoribbons (zig-As) are studied.
References
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Pentagons, heptagons and negative curvature in graphite microtubule growth
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Journal ArticleDOI
Graphitic cones and the nucleation of curved carbon surfaces
A. Krishnan,Erik Dujardin,Michael Treacy,Jan Hugdahl,Lynum Steinar,Thomas W. Ebbesen,Thomas W. Ebbesen +6 more
TL;DR: In this paper, the authors reported an unusual carbon sample generated by pyrolysis of hydrocarbons, consisting entirely of graphitic microstructures with total disclinations that are multiples of +60°.