Antioxidant behaviors of graphene in marine environment: A first-principles simulation

Yao, Wen-Jun; Zhou, Shengguo; Wang, Zhixiang; Lu, Zhibin; Hou, Chunju

doi:10.1016/j.apsusc.2019.143962

Cited by 26 publications

(11 citation statements)

References 36 publications

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“…All calculations in the paper were carried out using the Dmol3 module of Material Studio (MS) [36,37]. The adsorption process was studied using first principles with the density functional theory (DFT) method [38].…”

Section: Theory and Simulationmentioning

confidence: 99%

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

et al. 2020

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In this study, the adsorption performances of graphene before and after modification to H2S and CH4 molecules were studied using first principles with the density functional theory (DFT) method. The most stable adsorption configuration, the adsorption energy, the density of states, and the charge transfer are discussed to research the adsorption properties of intrinsic graphene (IG), Ni-doped graphene (Ni–G), vacancy defect graphene (DG), and graphene oxide (G–OH) for H2S and CH4. The weak adsorption and charge transfer of IG achieved different degrees of promotion by doping the Ni atom, setting a single vacancy defect, and adding oxygen-containing functional groups. It can be found that a single vacancy defect significantly enhances the strength of interaction between graphene and adsorbed molecules. DG peculiarly shows excellent adsorption performance for H2S, which is of great significance for the study of a promising sensor for H2S gas.

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Section: Theory and Simulationmentioning

confidence: 99%

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

et al. 2020

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“…where E gas-surface , E surface , and E gas represent the total energy of gas molecule adsorbed on PG or MgG, the energy of PG or MgG and the energy of gas, n is the number of adsorbed molecule, respectively [45].…”

Section: Computational Detailsmentioning

confidence: 99%

Gas sensing properties of Mg‐doped graphene for H₂S, SO₂, SOF₂, and SO₂F₂ based on DFT

Xiao

Li²,

Zhao³

et al. 2022

Int J of Quantum Chemistry

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Sulfur hexafluoride decompositions have been studied to analyze their adsorption properties on pristine graphene (PG) and Mg‐doped graphene (MgG). First of all, after calculating the formation energy of three Mg doping sites, the T doping site of Mg‐doped graphene is the most stable one. Then, several characteristic structures with different orientations and positions of the gas molecules have been carried out to adsorb on PG and MgG, respectively. By calculating the adsorption energies and distance, the most stable adsorption structure of each gas molecule is obtained. In addition, transferred charge (Qt), the density of states (DOS), the energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were used to further analyze the conductivity change and chemical stability of each adsorption system. The results indicate that the adsorption interactions of H2S, SO2, SOF2, and SO2F2 on PG are weak. H2S adsorbed on MgG presented physical adsorption, while the adsorption behaviors of SO2, SOF2, and SO2F2 on MgG are chemisorption. And the adsorption strength was SO2F2 > SOF2 > SO2. In short, MgG shows better selectivity and higher sensitivity to SO2, SOF2, and SO2F2 than PG, demonstrating that the MgG material can be used as suitable gas sensing equipment based on SF6 decomposition products detection, which provides a meaningful guide of alkaline earth metal‐doped graphene in the detection of partial discharge and partial overheat in gas‐insulated switchgears (GIS).

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“…On the contrary, HfX2 (X = S, Se, Te) compounds are considered to be small band gap semiconductors with large work function values, high electron affinity and reasonable carrier mobility, which makes them useful in many fields, such as nanoelectronics and optoelectronics [21,22]. The metal doping on TMDs has been recognized as an effective method to adjust their electronic properties, so as to further study their adsorption of gas molecules and the optimization of their sensing performance [23][24][25][26]. Yuwen et al have completed the doping of Ag and Au on MoS2 monolayers to optimize its gas sensing performance [27].…”

Section: Introductionmentioning

confidence: 99%

Adsorption Characteristics of Carbon Monoxide on Ag- and Au-Doped HfS2 Monolayers Based on Density Functional Theory

Qian

Dai²,

Zhou³

et al. 2022

Chemosensors

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A large amount of power equipment works in closed or semi-closed environments for a long time. Carbon monoxide (CO) is the most prevalent discharge gas following a fault in the components. Based on the density functional theory of first principles, the adsorption behavior of CO gas molecules on intrinsic, Ag-doped and Au-doped hafnium disulfide (HfS2) monolayers was systematically studied at the atomic scale. Firstly, the intrinsic HfS2 monolayer, Ag-doped HfS2 (Ag-HfS2) monolayer and Au-doped HfS2 (Au-HfS2) monolayer, with different doping sites, were created. The structural stability, dopant charge transfer, substrate conductivity and energy band structure of different doping sites of the Ag-HfS2 and Au-HfS2 monolayer structures were calculated. The most stable doping structure was selected with which to obtain the best performance on the subsequent gas adsorption test. Then, the CO adsorption models of intrinsic HfS2, Ag-HfS2 and Au-HfS2 were constructed and geometrically optimized. The results show that the adsorption energy of the Ag-HfS2 monolayer for CO gas is −0.815 eV, which has good detection sensitivity and adsorption performance. The adsorption energy of CO on the Au-HfS2 monolayer is 2.142 eV, the adsorption cannot react spontaneously, and the detection sensitivity is low. The research content of this paper provides a theoretical basis for the design and research of gas sensing materials based on HfS2, promoting the development and application of HfS2 in gas sensing and other fields.

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Antioxidant behaviors of graphene in marine environment: A first-principles simulation

Cited by 26 publications

References 36 publications

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Gas sensing properties of Mg‐doped graphene for H₂S, SO₂, SOF₂, and SO₂F₂ based on DFT

Adsorption Characteristics of Carbon Monoxide on Ag- and Au-Doped HfS2 Monolayers Based on Density Functional Theory

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Antioxidant behaviors of graphene in marine environment: A first-principles simulation

Cited by 26 publications

References 36 publications

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Gas sensing properties of Mg‐doped graphene for H2S, SO2, SOF2, and SO2F2 based on DFT

Adsorption Characteristics of Carbon Monoxide on Ag- and Au-Doped HfS2 Monolayers Based on Density Functional Theory

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Gas sensing properties of Mg‐doped graphene for H₂S, SO₂, SOF₂, and SO₂F₂ based on DFT