NH3 and PH3 adsorption through single walled ZnS nanotube: First principle insight

Khan, Md. Shahzad; Srivastava, Anurag; Chaurasiya, Rajneesh; Khan, Mohd. Shahid; Dua, Piyush

doi:10.1016/j.cplett.2015.07.038

Cited by 29 publications

(6 citation statements)

References 51 publications

(61 reference statements)

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“…As for ZnS SWNTs, previous studies merely focus on their structural, electronic, sensing and linear optical properties. [30][31][32][33][34] Uniquely, the bandgaps of ZnS SWNTs are nearly chirality independent and weakly diameter dependent, 34 indicating it is not necessary to exactly control the chirality and diameter to obtain onedimensional SWNTs with the same band gap. Such a bandgap characteristic of ZnS SWNTs inspires to search for an steady NLO property regardless of chirality and diameter, which is absent in SiC, 7 GeC 8 and BN 6 SWNTs.…”

Section: Introductionmentioning

confidence: 99%

Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Tang

et al. 2019

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Tang

et al. 2019

RSC Adv.

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“…Identifying these signaling metabolites (disease markers) and measuring them in trace concentrations is not a trivial problem, and the low concentrations of analyte molecules presents a major challenge, along with the specificity to a given analyte. Recently, low-dimensional materials used for gas detection has become a trend [3,4], it has been reported that it is possible to use graphene as a gas sensor with high sensitivity and high accuracy for detecting ammonia groups [5,6]. Graphene is considered to be an excellent kind of sensor material due to its following properties: (i) graphene is a single atomic layer of graphite with a larger specific area than any other materials, which maximizes the interaction between the surface dopants and the adsorbates; (ii) as a kind of special material with zero bandgap, graphene has a extremely low Johnson noise [7], for which a slight change of carrier concentration can cause a notable variation of electrical conductivity; (iii) graphene has limited crystal defects, which ensures a low level of excess noise caused by thermal switching [7].…”

Section: Introductionmentioning

confidence: 99%

Study on adsorption and desorption of ammonia on graphene

Zhang¹,

Zhang²,

Luo³

et al. 2016

Nano Online

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The gas sensor based on pristine graphene with conductance type was studied theoretically and experimentally. The time response of conductance measurements showed a quickly and largely increased conductivity when the sensor was exposed to ammonia gas produced by a bubble system of ammonia water. However, the desorption process in vacuum took more than 1 h which indicated that there was a larger number of transferred carriers and a strong adsorption force between ammonia and graphene. The desorption time could be greatly shortened down to about 2 min by adding the flow of water-vapor-enriched air at the beginning of the recovery stage which had been confirmed as a rapid and high-efficiency desorption process. Moreover, the optimum geometries, adsorption energies, and the charge transfer number of the composite systems were studied with first-principle calculations. However, the theoretical results showed that the adsorption energy between NH 3 and graphene was too small to fit for the experimental phenomenon, and there were few charges transferred between graphene and NH 3 molecules, which was completely different from the experiment measurement. The adsorption energy between NH 4 and graphene increased stage by stage which showed NH 4 was a strong donor. The calculation suggested that H 2 O molecule could help a quick desorption of NH 4 from graphene by converting NH 4 to NH 3 or (NH 3)n(H 2 O)m groups, which was consistent with the experimental results. This study demonstrates that the ammonia gas produced by a bubble system of ammonia water is mainly ammonium groups of NH 3 and NH 4 , and the NH 4 moleculars are ideal candidates for the molecular doping of graphene while the interaction between graphene and the NH 3 moleculars is weak.

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“…We optimized these structures without any constraint using DFT-D2 correction to include the vdW force for computing the accurate adsorption energies 8 . The stability of adsorbed gas molecules is estimated using the adsorption energy as 𝐸 𝑎𝑑 = 𝐸 𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟+𝑚𝑜𝑙 − 𝐸 𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟 − 𝐸 𝑚𝑜𝑙 where 𝐸 𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟+𝑚𝑜𝑙 and 𝐸 𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟 are the total energy of molecule adsorbed monolayer and without molecule adsorbed monolayer, respectively and 𝐸 𝑚𝑜𝑙 is the total energy of the gas molecule 49 . Considering the geometrical configurations due to two types of atoms in these gas molecules, we investigated adsorption of individual molecules from each atomic side, as shown in Fig.…”

Section: Adsorption Behaviormentioning

confidence: 99%

Defect engineered MoSSe Janus monolayer as a promising two dimensional material for NO2 and NO gas sensing

Chaurasiya

Dixit

2019

Applied Surface Science

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Gas sensing mechanism of H 2 S, NH 3 , NO 2 and NO toxic gases on transition metal dichalcogenides based Janus MoSSe monolayers are investigated using the density functional theory. The pristine and defect included MoSSe layers are considered as a host material for adsorption study. Three types of defects (i) molybdenum vacancy, (ii) selenium vacancy, and (iii) sulfur/selenium vacancy are studied to understand their impact on electronic properties and sensing of these gas molecules. The formation energy is computed to predict the stability of these defects and noticed that selenium vacancy is the most stable among other defects. The adsorption of gas molecules is evaluated in terms of adsorption energy, vertical height, charge difference density, Bader charge analysis, electronic and magnetic properties. The maximum adsorption energy for H 2 S, NH 3 , NO 2 and NO molecules on pristine Janus MoSSe monolayer are ~ -0.156eV, -0.203eV, -0.252eV, and -0.117eV, respectively. Selenium and sulfur/selenium defects significantly improve the sensing of the gas molecules. NO 2 gas molecule dissociates and forms oxygen doped NO adsorption in selenium and sulfur/selenium defect included MoSSe Janus monolayer. The adsorption energy values are ~ -3.360eV and -3.404eV for Se and S/Se defects included MoSSe layer, respectively. Further, the adsorption of NO 2 molecule induced about 1µ B magnetic moment. In contrast, NO molecule showed chemisorption on the surface of the selenium and sulfur/selenium defect included Janus MoSSe monolayers, whereas H 2 S and NH 3 molecules showed physisorption with their adsorption energies in the range of -0.146 to -0.238 eV and -0.140 to -0.281 eV, respectively. The adsorption of H 2 S, NH 3 , NO 2 and NO molecule on the pristine and defected monolayers suggest that selenium and sulfur/selenium vacancy defects are more prominent for NO 2 and NO gas molecule adsorption.

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NH3 and PH3 adsorption through single walled ZnS nanotube: First principle insight

Cited by 29 publications

References 51 publications

Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Study on adsorption and desorption of ammonia on graphene

Defect engineered MoSSe Janus monolayer as a promising two dimensional material for NO2 and NO gas sensing

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