Investigating a promising iron-doped graphene sensor for SO2 gas: DFT calculations and QTAIM analysis

2022 ◽  
pp. 1-8
Author(s):  
Li Haoyu ◽  
Reza Karimi
Keyword(s):  
Density Functional ◽  
Electronic Conductivity ◽  
Sulfur Oxide ◽  
Functional Theory ◽  
Sensor Material ◽  
Conductivity Property ◽  
Iron Doped ◽  
Adsorption Processes ◽  
Doped Graphene ◽  
So2 Gas

Examination of a promising iron-doped graphene (FG) sensor for the sulfur oxide (SO2) toxic gas was done in this work at the molecular and atomic scales of density functional theory (DFT). The models were stabilized by performing optimization calculations and their electronic features were evaluated. Two models were obtained by relaxing each of the O or S atoms towards the Fe-doped region of surface. Energy values indicated higher strength for formation of the O@FG model in comparison with the S@FG model. The evaluated quantities and qualities of electronic molecular orbitals indicated the effects of occurrence of adsorption processes on the electronic conductivity property of FG as a required feature of a sensor material. As a consequence, the idea of proposing the investigated FG as a promising sensor of the hazardous SO2 gas was affirmed in this work based on the obtained structural and electronic features.

Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

2011 ◽  
Vol 257 (17) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shuanghong Gao ◽  
Zhaoyu Ren ◽  
Lijuan Wan ◽  
Jiming Zheng ◽  
Ping Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Surface ◽  
Boron Doped ◽  
Doped Graphene

scholarly journals Mono- and Bi-Molecular Adsorption of SF6 Decomposition Products on Pt Doped Graphene: A First-Principles Investigation

2018 ◽  
Vol 8 (10) ◽  
pp. 2010 ◽  
Author(s):  
Yongqian Wu ◽  
Shaojian Song ◽  
Dachang Chen ◽  
Xiaoxing Zhang
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Parameters ◽  
Functional Theory ◽  
Decomposition Products ◽  
Before And After ◽  
Doped Graphene ◽  
Sf6 Decomposition

Based on the first-principles of density functional theory, the SF6 decomposition products including single molecule (SO2F2, SOF2, SO2), double homogenous molecules (2SO2F2, 2SOF2, 2SO2) and double hetero molecules (SO2 and SOF2, SO2 and SO2F2, SOF2 and SO2F2) adsorbed on Pt doped graphene were discussed. The adsorption parameters, electron transfer, electronic properties and energy gap was investigated. The adsorption of SO2, SOF2 and SO2F2 on the surface of Pt-doped graphene was a strong chemisorption process. The intensity of chemical interactions between the molecule and the Pt-graphene for the above three molecules was SO2F2 > SOF2 > SO2. The change of energy gap was also studied and according to the value of energy gap, the conductivity of Pt-graphene before and after adsorbing different gas molecules can be evaluated.

A density functional theory study on the performance of graphene and N-doped graphene supported Au3 cluster catalyst for acetylene hydrochlorination

2016 ◽  
Vol 94 (10) ◽  
pp. 842-847 ◽  
Author(s):  
Fei Zhao ◽  
Yang Wang ◽  
Lihua Kang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Activation Barrier ◽  
Similar Reaction ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Doped Graphene ◽  
Calculated Activation ◽  
Calculated Activation Barrier

Density functional theory (DFT) calculation was used to investigate the mechanism of Au3 clusters, separately supported on pure graphene (Au3/graphene) and one graphitic N-doped graphene (Au3/N-graphene). These supported Au3 clusters were used to catalyze acetylene hydrochlorination. Results show that the graphene supporter could obviously enhance the adsorption of reactants. Also, N-atom doping could broaden the energy gap between the HOMO of graphene and the LUMO of Au3, leading to the significantly attenuated interaction between the Au3 cluster and graphene by more than 19 kcal/mol (1 cal = 4.184 J). The two catalysts possessed extremely similar reaction mechanisms with activation energy values of 23.26 and 23.89 kcal/mol, respectively. The calculated activation barrier declined in the order of Au3 < Au3/N-graphene < Au3/graphene, suggesting that Au3/N-graphene could be a potential catalyst for acetylene hydrochlorination.

Electronic and structural features of uranium-doped graphene: DFT study

2021 ◽  
pp. 1-7
Author(s):  
Lina Majeed Haider Al-Haideri ◽  
Necla Cakmak
Keyword(s):  
Density Functional ◽  
Energy Levels ◽  
Electronic Conductivity ◽  
Structural Features ◽  
Level Energy ◽  
Size Dependent ◽  
The Density Functional Theory ◽  
Doped Graphene ◽  
Homo And Lumo ◽  
Model Size

Electronic and structural features of uranium-doped models of graphene (UG) were investigated in this work by employing the density functional theory (DFT) approach. Three sizes of models were investigated based on the numbers of surrounding layers around the central U-doped region including UG1, UG2, and UG3. In this regard, stabilized structures were obtained and their electronic molecular orbital features were evaluated, accordingly. The results indicated that the stabilized structures could be obtained, in which their electronic features are indeed size-dependent. The conductivity feature was expected at a higher level for the UG3 model whereas that of the UG1 model was at a lower level. Energy levels of the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) were indeed the evidence of such achievement for electronic conductivity features. As a consequence, the model size of UG could determine its electronic feature providing it for specified applications.

Theoretical study of SnS2 encapsulated in Graphene as a promising anode material for K−ion batteries

2021 ◽  
Author(s):  
Xuxin Kang ◽  
Wei Xu ◽  
Xiangmei Duan
Keyword(s):  
Anode Material ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Electronic Conductivity ◽  
Density Functional Theory Calculations ◽  
Rechargeable Batteries ◽  
Open Circuit ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Low K

Abstract Rechargeable batteries with superior electronic conductivity, large capacity, low diffusion barriers and moderate open circuit voltage have attracted amount attention. Due to abundant resources and safety, as well as the high voltage and energy density, potassium ion batteries (KIBs) could be an ideal alternative to next−generation of rechargeable batteries. Based on the density functional theory calculations, we find that the SnS2 monolayer expands greatly during the potassiumization, which limits its practical application. The construction of graphene/SnS2/graphene (G/SnS2/G) heterojunction effectively prevents SnS2 sheet from deformation, and enhances the electronic conductivity. Moreover, the G/SnS2/G has not only a high theoretical special capacity of 680 mAh/g, but an ultra−low K diffusion barrier (0.08 eV) and an average open circuit voltage (0.22 V). Our results predict that the G/SnS2/G heterostructure could be used as a promising anode material for KIBs.

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

Experimental and density functional theory investigation of Pt-loaded titanium dioxide/molybdenum disulfide nanohybrid for SO2 gas sensing

2019 ◽  
Vol 43 (12) ◽  
pp. 4900-4907 ◽  
Author(s):  
Dongzhi Zhang ◽  
Maosong Pang ◽  
Junfeng Wu ◽  
Yuhua Cao
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Molybdenum Disulfide ◽  
Self Assembly ◽  
High Performance ◽  
Density Functional ◽  
Gas Sensing ◽  
Layer By Layer ◽  
Functional Theory ◽  
So2 Gas

A high-performance sulfur dioxide sensor based on a platinum-loaded titanium dioxide/molybdenum disulfide ternary nanocomposite is synthesized via layer-by-layer self-assembly.

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