Journal ArticleDOI
A Theoretical study of HCN adsorption and width effect on co-doped armchair Graphene Nanoribbon
Rev. Fr. Didacus Kajo Ogunbiyioluwadare Deji,R. Jyoti,Akarsh Verma,B. C. Choudhary,Ramesh Kumar Sharma +4 more
TLDR
In this article , stable structures, adsorption analysis, charge transfer and electronic properties of defective, pristine, Phosphorus doped, Boron-phosphorus co-doped ArGNRs are studied using first principles calculations combined with density functional theory.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2022-01-01. It has received 18 citations till now. The article focuses on the topics: Chemistry & Doping.read more
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Heteroatoms (B, N, P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: Insight from theoretical calculations
Diana O. Odey,Henry O. Edet,Hitler Louis,T. Gber,Adanna D. Nwagu,Stephen Adie Adalikwu,Adedapo S. Adeyinka +6 more
TL;DR: In this paper , a molecular study on the adsorption of COCl2 onto metal-doped graphene nanoflakes and the heteroatom-decorated GNNs has been computed using the density functional theory method at the ωB97XD/6-311 + G (d, p) level of computation.
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Adsorption of HCN on pristine and Al/Si/P decorated C18 nanocluster: A first principles study
TL;DR: In this article , the authors studied the adsorption properties of C18 nanocluster towards HCN molecule and found that C18Al nanoclusters is most suitable candidate for HCN sensor due to optimal adaption energy (-0.61 eV), adsorithmic distance (2.11 Å), and recovery time (17.7 ms).
Journal ArticleDOI
Adsorption of HCN on WSe2 monolayer doped with transition metal (Fe, Ag, Au, As and Mo)
TL;DR: In this article , the adsorption performance for HCN upon pure and metal (Fe, Ag, Au, As and Mo) doped WSe2 monolayers are analyzed on the ground of the density functional theory (DFT) and the best sites of doping are assumed.
Journal ArticleDOI
EAM Inter-Atomic Potential—Its Implication on Nickel, Copper, and Aluminum (and Their Alloys)
TL;DR: In this article , four different types of calculations are used to implement embedded atom model, including migration energy, formation energy, self-interstitial geometry, and divacancy binding energy.
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Improving The Performance of Lithium-ion Batteries Based on Be-doped Zigzag Stanene Nanoribbons: Ab-initio Study
TL;DR: In this article , density functional theory (DFT) calculations are used to analyse the interaction of lithium (Li) on Zigzag stanene nanoribbons (ZSnNR) and investigate the Li adsorption process on Be-ZsnNR at the microscopic level.
References
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Sensors for the optical detection of cyanide ion
TL;DR: This tutorial review focuses on recent developments arising from studies of optical sensors for cyanide ions, which are categorized by approaches involving cyanide selective receptors, the utilization of metal coordinated complexes, and chemodosimeters.
Journal ArticleDOI
Recent developments in cyanide detection: A review
Junlai Ma,Purnendu K. Dasgupta +1 more
TL;DR: The recent methods cover both established and emerging analytical disciplines and include naked eye visual detection, spectrophotometry/colorimetry, capillary electrophoresis with optical absorbance detection, fluorometry, chemiluminescence, near-infrared cavity ring down spectroscopy, atomic absorption spectrometry, electrochemical methods.
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Projector augmented wave method:ab initio molecular dynamics with full wave functions
TL;DR: The projector augmented wave (PAW) method as mentioned in this paper is an all-electron method for efficient ab initio molecular dynamics simulations with full wave functions, which extends and combines the traditions of existing augmented wave methods and the pseudopotential approach.
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Subnanomolar Cyanide Detection at Polyphenol Oxidase/Clay Biosensors
TL;DR: A novel, inexpensive, and simple amperometric biosensor based on immobilization of polyphenol oxidase (PPO) into Zn-Al layered double hydroxides, also called anionic clays, is applied for determination of cyanide.
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Photoactivated luminescent CdSe quantum dots as sensitive cyanide probes in aqueous solutions.
Wei Jun Jin,María Teresa Fernández-Argüelles,José M. Costa-Fernández,Rosario Pereiro,Alfredo Sanz-Medel +4 more
TL;DR: Water-soluble luminescent CdSe quantum dots surface-modified with 2-mercaptoethane sulfonate were synthesized for the selective determination of free cyanide in aqueous solution with high sensitivity via analyte-induced changes in their photoluminescence after photoactivation.