Adsorption performance of C12, B6N6 and Al6N6 nanoclusters towards hazardous gas molecules: A DFT investigation for gas sensing and removal application

Patel, Saurav; Patel, Paras; Chodvadiya, Darshil; Som, Narayan N.; Jha, Prafulla K.

doi:10.1016/j.molliq.2022.118702

Cited by 70 publications

(18 citation statements)

References 63 publications

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“…That is, the WFs of the CuO–PtSe 2 monolayer are decreased obviously after the adsorption of C 2 H 2 and C 2 H 4 molecules, which are about 0.16 eV (3.4%) and 0.17 eV (3.6%), respectively, in comparison with that of the clean CuO–PtSe 2 system. Considering these findings, we presume that the CuO–PtSe 2 monolayer can exhibit a desirable sensing response upon C 2 H 2 or C 2 H 4 detection based on the change of the WF using the Kelvin probe device, showing admirable suitability for sensor use …”

Section: Resultsmentioning

confidence: 89%

“…Considering these findings, we presume that the CuO–PtSe 2 monolayer can exhibit a desirable sensing response upon C 2 H 2 or C 2 H 4 detection based on the change of the WF using the Kelvin probe device, showing admirable suitability for sensor use. 56 …”

Section: Resultsmentioning

confidence: 99%

“…E ad and Q T for Gas Adsorptions on the Pristine and CuO-Decorated PtSe 2 Monolayers WFs of the CuO−PtSe 2 monolayer are decreased obviously after the adsorption of C 2 H 2 and C 2 H 4 molecules, which are about 0.16 eV (3.4%) and 0.17 eV (3.6%), respectively, in comparison with that of the clean CuO−PtSe 2 system. Considering these findings, we presume that the CuO−PtSe 2 monolayer can exhibit a desirable sensing response upon C 2 H 2 or C 2 H 4 detection based on the change of the WF using the Kelvin probe device, showing admirable suitability for sensor use 56. State Grid Anhui Electric Power Co., Ltd. Maanshan Power Supply Company, Hefei 243011 Anhui, China Min Wei − State Grid Anhui Electric Power Co., Ltd. Maanshan Power Supply Company, Hefei 243011 Anhui, China Xuchu Xu − State Grid Anhui Electric Power Co., Ltd.…”

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confidence: 99%

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CuO-Modified PtSe₂ Monolayer as a Promising Sensing Candidate toward C₂H₂ and C₂H₄ in Oil-Immersed Transformers: A Density Functional Theory Study

et al. 2022

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This work using the density functional theory simulates the strong potential of the CuO-decorated PtSe2 (CuO–PtSe2) monolayer as a recycle use C2H2 and C2H4 sensor in order to realize the arc discharge monitoring based on the nano-sensing method. Results indicate that CuO decoration causes strong n-type doping for the PtSe2 monolayer with a binding force (E b) of −2.49 eV, and the CuO–PtSe2 monolayer exhibits strong chemisorption and electron-accepting properties in the two gas systems, with the adsorption energy (E ad) and charge transfer (Q T) obtained as −1.19 eV and 0.040 e for the C2H2 system and as −1.24 eV and 0.011 e for the C2H4 system, respectively. The density of states reveals the deformed electronic property of the CuO–PtSe2 monolayer in gas adsorptions, and its sensing mechanism based on the change of electrical conductivity and the work function are uncovered. This work sheds light on the metal-oxide-decorated transition-metal dichalcogenides for gas sensor applications and would provide the guidance to explore novel sensing materials in many other fields as well.

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Section: Resultsmentioning

confidence: 89%

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

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CuO-Modified PtSe₂ Monolayer as a Promising Sensing Candidate toward C₂H₂ and C₂H₄ in Oil-Immersed Transformers: A Density Functional Theory Study

et al. 2022

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“…The rigorous growth of industrialization and population on the earth leads to the extensive use of fossil fuels which causes environmental catastrophes and the depletion of nonrenewable energy resources. − Therefore, a sustainable and renewable alternative energy source is highly demanded. Thus, many efforts are being devoted to develop devices for electrochemical energy storage and conversion. − Among them, lithium-ion batteries (LIBs) owing to their high energy density, long cycling life, and superior rate capability are widely predominant as efficient portable power sources for numerous electronic devices such as laptops, electric cars, and many others. − …”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Patel

Chodvadiya

et al. 2023

ACS Appl. Nano Mater.

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Density functional theory simulations were performed to investigate the structural, electronic, and electrochemical properties of the two-dimensional α-SiX (X = N, P) monolayers as anode material in Li-ion batteries (LIBs). Our result indicates that α-SiX monolayers have excellent mechanical, dynamical, and thermal stability. The obtained adsorption energy values suggest that the Li atom adsorption over α-SiX is a favorable process. According to the Löwdin charge transfer and partial density of states analysis, charge transfer takes place from Li atom to α-SiX monolayers. From the band structure plots, we observed that after the adsorption of a single Li atom, the α-SiX monolayers are converted into a metallic state from the semiconductor state and remain in the metallic state for the different adsorption concentrations of Li atoms, which is essential to facilitate the diffusion of stored electrons. The calculated specific storage capacity is 956.16 and 733.66 mA h g–1 for α-SiN and α-SiP monolayers, respectively, which is remarkably higher than that of the conventional anode materials (such as graphite and TiO2). Ab initio molecular dynamics simulations confirm the room-temperature stability of the α-SiX monolayers at the maximum loading of Li atoms. The lower diffusion energy barriers of 0.30 eV (for α-SiN monolayers) and 0.16 eV (for α-SiP monolayers) ensure good diffusivity of ions over monolayers. The calculated open-circuit voltage is also favorable for battery applications. The aforementioned findings suggest that the α-SiX monolayers could be beneficial and compelling host anode material for high-performance LIBs.

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“…Hydrogen energy is considered the most suitable alternative to fossil fuel since hydrogen is naturally abundant, environmentally friendly upon combustion, and possesses the highest energy per unit weight [1][2][3]. The use of fossil fuels generates hazardous gases like CO2, CO, etc., putting health and lives at risk and polluting the environment [4,5]. To utilize hydrogen as a fuel, one has to store the hydrogen in a safe and compact manner.…”

Section: Introductionmentioning

confidence: 99%

Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study

Mahamiya

Shukla²,

Garg³

et al. 2022

Bull Mater Sci

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Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or decorating metal atoms on the graphene monolayer. The doping and decoration processes are challenging due to the oxygen interference in hydrogen adsorption and the clustering issue of metal atoms. To improve the hydrogen adsorption energy in pristine graphene, we have explored the hydrogen storage capabilities of graphene monolayer in the presence of compressive strain. We found that at 6 % of biaxial compressive strain, a 4*4*1 supercell of graphene can adsorb 10 H2 molecules above the graphene surface. The average binding energy of H2 for this configuration is found to be -0.42 eV/H2, which is very suitable for reversible hydrogen adsorption. We propose that a 4*4*1 supercell of graphene can adsorb a total number of 20 H2 molecules leading to a high hydrogen uptake of 9.4 %. The interaction between orbitals of carbon and hydrogen atoms and 2 the charge transfer process have been studied by plotting the partial density of states and surface charge density plots. The electronic density around the C-C bonds of graphene increases in the presence of compressive strain, due to which hydrogen molecules are strongly adsorbed.

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Adsorption performance of C12, B6N6 and Al6N6 nanoclusters towards hazardous gas molecules: A DFT investigation for gas sensing and removal application

Cited by 70 publications

References 63 publications

CuO-Modified PtSe₂ Monolayer as a Promising Sensing Candidate toward C₂H₂ and C₂H₄ in Oil-Immersed Transformers: A Density Functional Theory Study

CuO-Modified PtSe₂ Monolayer as a Promising Sensing Candidate toward C₂H₂ and C₂H₄ in Oil-Immersed Transformers: A Density Functional Theory Study

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study

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Adsorption performance of C12, B6N6 and Al6N6 nanoclusters towards hazardous gas molecules: A DFT investigation for gas sensing and removal application

Cited by 70 publications

References 63 publications

CuO-Modified PtSe2 Monolayer as a Promising Sensing Candidate toward C2H2 and C2H4 in Oil-Immersed Transformers: A Density Functional Theory Study

CuO-Modified PtSe2 Monolayer as a Promising Sensing Candidate toward C2H2 and C2H4 in Oil-Immersed Transformers: A Density Functional Theory Study

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study

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Product

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CuO-Modified PtSe₂ Monolayer as a Promising Sensing Candidate toward C₂H₂ and C₂H₄ in Oil-Immersed Transformers: A Density Functional Theory Study

CuO-Modified PtSe₂ Monolayer as a Promising Sensing Candidate toward C₂H₂ and C₂H₄ in Oil-Immersed Transformers: A Density Functional Theory Study