Ni, Pd, and Pt-embedded graphitic carbon nitrides as excellent adsorbents for HCN removal: A DFT study

Basharnavaz, Hadi; Habibi‐Yangjeh, Aziz; Mousavi, Mitra

doi:10.1016/j.apsusc.2018.06.159

Cited by 40 publications

(10 citation statements)

References 82 publications

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“…All of the E ads were large enough to endure thermal disturbances (about 25.7 meV at 298 K) at room temperature [61]. Also, the gas adsorption strength was higher than other 2D materials, for example, pure g‐C 3 N 4 [62], Hf 2 CO 2 sheet [63] and pure and X‐doped phosphorene (X=S, Si and Al atoms) [64]; but comparable with that of graphitic GaN sheet [65] and g‐C 3 N 4 /graphene vdWs heterostructure [25], which shows the practical application of CoOOH sheet as a gas sensor.…”

Section: Resultsmentioning

confidence: 96%

Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

Opoku

Govender

2020

Electroanalysis

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Using density functional theory, we have systematically investigate the room temperature gassensing performance of two-dimensional delafossite cobalt oxyhydroxide (CoOOH) sheets as H 2 S, HCN and HF detection. Our findings show that CoOOH is sensitive to H 2 S, HCN and HF gas by a physisorption interaction. The CoOOH sheets exhibit significant changes after the gas molecules adsorption, particularly its electrical conductivity. The suitable adsorption energy, which guarantees short recovery time, remarkable high sensitivity and selectivity, appreciable work function change and sharply enhanced electrical conductivity make CoOOH sheets as an effective nanosensor for toxic H 2 S, HCN and HF gases detection.

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Section: Resultsmentioning

confidence: 96%

Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

Opoku

Govender

2020

Electroanalysis

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“…4. The negative values of adsorption energy signify that the process is energetically favorable 50 . This criterion is considered in evaluating the adsorption behavior of toxic gas molecules.…”

Section: Adsorption Behaviormentioning

confidence: 99%

“…The channel electron density showed enhancement after exposing to NH 3 , suggesting the electron transfer from NH 3 to the host WS 2 layer i.e. channel[50]. The computed spin polarized band structure of NH3 adsorbed P and P1 configurations are shown in Fig.S3 (see supplementary data).…”

mentioning

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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“…Based on the flat P-6m2 model, many theoretical works [18][19][20][21][22] have been performed to investigate the fundamental properties and potential applications of 2D g-C 3 N 4 . Most of the calculated properties based on such a flat P-6m2 model can match the experimental results well.…”

Section: Introductionmentioning

confidence: 99%

New structure canditates for the experimentally synthesized heptazine-based and triazine-based two dimensional graphitic carbon nitride

zhao,

Shi,

et al. 2020

Preprint

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The widely used structure model for both heptazine-based and triazine-based two-dimensional graphic carbon nitride (g-C 3 N 4 ) is the flat P-6m2 structure. However, the experimentally synthesized g-C 3 N 4 possess thickness ranging in 0.2-0.5 nm, indicating that the theoretically used flat P-6m2 configurations are not correct ground states. In this work, we propose three new corrugated structures P321, P3m1 and Pca21 with energies of about 65 meV/atom, 70 meV/atom and 74 meV/atom lower than those of the corresponding flat P-6m2, respectively. These corrugated structures have very similar periodic patterns with the flat P-6m2 ones and they are difficult to be distinguished from their top-views. The optimized thicknesses of the three corrugated structures ranging in 1.347-3.142 Å are in good agreement with the experimental results. The first-principles results show that these corrugated structure candidates are also insulators with band gaps slightly larger than those calculated based on the flat P-6m2 model. Furthermore, they also possess suitable band edge positions for sun-light-driven water-splitting at both pH = 0 and pH = 7 environment as the widely used P-6m2. Our results show that these three new structures are more promising candidates for the experimentally synthesized g-C 3 N 4 .

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Ni, Pd, and Pt-embedded graphitic carbon nitrides as excellent adsorbents for HCN removal: A DFT study

Cited by 40 publications

References 82 publications

Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

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

New structure canditates for the experimentally synthesized heptazine-based and triazine-based two dimensional graphitic carbon nitride

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Ni, Pd, and Pt-embedded graphitic carbon nitrides as excellent adsorbents for HCN removal: A DFT study

Cited by 40 publications

References 82 publications

Two‐dimensional CoOOH as a Highly Sensitive and Selective H2S, HCN and HF Gas Sensor: A Computational Investigation

Two‐dimensional CoOOH as a Highly Sensitive and Selective H2S, HCN and HF Gas Sensor: A Computational Investigation

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

New structure canditates for the experimentally synthesized heptazine-based and triazine-based two dimensional graphitic carbon nitride

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Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation