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.

scholarly journals DFT Study of Electric Capacity for Composites Building by Phosphomolybdic Acid with Nitrogen－Doped Graphene

2021 ◽  
Author(s):  
Caihua Zhou ◽  
Chao Wang ◽  
Guang Fan
Keyword(s):  
Density Functional ◽  
Phosphomolybdic Acid ◽  
Level Energy ◽  
Nitrogen Doped ◽  
Electric Capacity ◽  
The Density Functional Theory ◽  
Densities Of States ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Valence Bands

Abstract Three kinds of composites were built by nitrogen-doped grapheme and phosphomolybdic acid. Based on the density functional theory, the combined energies, charge populations, orbital distributions and densities of states (DOS) were calculated. The results show that the short rage interaction can be formed between oxygen atom and nitrogen atom, and the charge can be transferred from phosphomolybdic acid to graphene. It is found that the conductive bands (CB) of phosphomolybdic acid move to lower level energy and there are more valence bands (VB) in composites from DOS. It is revealed that composites have the higher electric capacity due to nitrogen-doped graphene can receive more electrons from phosphomolybdic acid.

A density functional approach toward structural features and properties of C20…N2X2 (X = H, F, Cl, Br, Me) molecules

2014 ◽  
Vol 13 (04) ◽  
pp. 1450023 ◽  
Author(s):  
Reza Ghiasi ◽  
Morteza Zaman Fashami ◽  
Amir Hossein Hakimioun
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
Geometry Optimization ◽  
Structural Features ◽  
Nbo Analysis ◽  
Basis Set ◽  
Basis Sets ◽  
Basis Set Superposition Error ◽  
Homo And Lumo ◽  
Lowest Unoccupied Molecular Orbitals

In this work, the interaction of C 20 with N 2 X 2 ( X = H , F , Cl , Br , Me ) molecules has been explored using the B3LYP, M062x methods and 6-311G(d,p) and 6-311+G(d,p) basis sets. The interaction energies (IEs) obtained with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same levels of theory. It was found C 20… N 2 H 2 interaction is stronger than the interaction of other N 2 X 2 ( X = F , Cl , Br , Me ) with C 20. Highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO, respectively) levels are illustrated by density of states spectra (DOS). The nucleus-independent chemical shifts (NICSs) confirm that C 20… N 2 X 2 molecules exhibit aromatic characteristics. Geometries obtained from DFT calculations were used to perform NBO analysis. Also, 14 N NQR parameters of the C 20… N 2 X 2 molecules are predicted.

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.

Al-doped graphene as an effective adsorber for some toxic derivatives of aromatic hydrocarbons

2017 ◽  
Vol 16 (01) ◽  
pp. 1750004 ◽  
Author(s):  
Min Ji ◽  
Xinlu Cheng ◽  
Weidong Wu
Keyword(s):  
Charge Transfer ◽  
Aromatic Hydrocarbons ◽  
Adsorption Energy ◽  
Density Functional ◽  
Hydroxyl Group ◽  
The Density Functional Theory ◽  
Doped Graphene ◽  
Perfect Graphene ◽  
Hydrocarbons Adsorption ◽  
Derivatives Of

The density functional theory (DFT) was used to investigate some toxic derivatives of aromatic hydrocarbons adsorption on perfect graphene (pG) and graphene-doped with B/Al/Ga (BG/AlG/GaG). And the parallel and vertical adsorptions were considered for the position relation between the adsorbent and adsorbate. The adsorption energy, adsorption distance, charge transfer and density of states (DOS) were discussed in optimized structures. The greater adsorption energy, shorter adsorption distance and more charge transfer were found in AlG by studying the four kinds of molecules (phenol/m-cresol/PCP/p-NP) adsorption on pG/BG/AlG/GaG. Then, 10 derivatives adsorption on AlG were reported, and the adsorption energy increased in the order of pentachlorophenol [Formula: see text] 2,4,6-trichlorophenol [Formula: see text] 2,4-dichlorophenol [Formula: see text] p-cresol [Formula: see text] m-cresol [Formula: see text] phenol [Formula: see text] o-chlorophenol [Formula: see text] o-cresol [Formula: see text] 2,4,6-trintrotoluene [Formula: see text] para-nitrophenol. The interaction between these derivatives and the substrate was chemisorption for AlG and physisorption for pG. The oxygen atom in nitro group was more closer to the substrate than in hydroxyl group about optimized structures.

scholarly journals First-Principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length

1994 ◽  
Vol 349 ◽  
Author(s):  
Andrew A. Quong ◽  
Mark R. Pederson
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Valence Electron ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Size Dependent ◽  
The Density Functional Theory ◽  
Linear And Nonlinear

ABSTRACTWe use the local-density-approximation to the density-functional theory to determine the axial polarizabilities of fullerene tubules as a function of length and winding topologies. Specifically, we present linear polarizabilities for tubules of composition C12H24, C36H24, C40H20 and C60H24. The size-dependent variation in the dipole-coupled gaps between pairs of occupied and unoccupied levels leads to enhancements in the polarizability per valence electron as the length of the tubule increases. The results are compared to recent densityfunctional based calculations of the linear and nonlinear polarizabilities for fullerene and benzene molecules.

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.

Epoxidation of ethylene over Pt-, Pd- and Ni-doped graphene in the presence of N2O as an oxidant: a comparative DFT study

2017 ◽  
Vol 41 (18) ◽  
pp. 9815-9825 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Nasibeh Saeidi ◽  
Leila Dinparast
Keyword(s):  
Density Functional Theory ◽  
Ethylene Oxide ◽  
Density Functional ◽  
Graphene Nanosheets ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Catalytic Activities ◽  
The Density Functional Theory ◽  
Doped Graphene

The catalytic activities of Pt-, Pd-, and Ni-doped graphene nanosheets for the oxidation of ethylene to ethylene oxide by N2O molecule are compared using the density functional theory calculations.

scholarly journals CO2 Adsorption on PtCu Sub-Nanoclusters Deposited on Pyridinic N-Doped Graphene: A DFT Investigation

Materials ◽  
2021 ◽  
Vol 14 (24) ◽  
pp. 7619
Author(s):  
Fernando Montejo-Alvaro ◽  
Diego González-Quijano ◽  
Jorge A. Valmont-Pineda ◽  
Hugo Rojas-Chávez ◽  
José M. Juárez-García ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Value Added ◽  
Co2 Concentration ◽  
Binding Energies ◽  
The Density Functional Theory ◽  
Doped Graphene ◽  
The Stability ◽  
Pyridinic N

To reduce the CO2 concentration in the atmosphere, its conversion to different value-added chemicals plays a very important role. Nevertheless, the stable nature of this molecule limits its conversion. Therefore, the design of highly efficient and selective catalysts for the conversion of CO2 to value-added chemicals is required. Hence, in this work, the CO2 adsorption on Pt4-xCux (x = 0–4) sub-nanoclusters deposited on pyridinic N-doped graphene (PNG) was studied using the density functional theory. First, the stability of Pt4-xCux (x = 0–4) sub-nanoclusters supported on PNG was analyzed. Subsequently, the CO2 adsorption on Pt4-xCux (x = 0–4) sub-nanoclusters deposited on PNG was computed. According to the binding energies of the Pt4-xCux (x = 0–4) sub-nanoclusters on PNG, it was observed that PNG is a good material to stabilize the Pt4-xCux (x = 0–4) sub-nanoclusters. In addition, charge transfer occurred from Pt4-xCux (x = 0–4) sub-nanoclusters to the PNG. When the CO2 molecule was adsorbed on the Pt4-xCux (x = 0–4) sub-nanoclusters supported on the PNG, the CO2 underwent a bond length elongation and variations in what bending angle is concerned. In addition, the charge transfer from Pt4-xCux (x = 0–4) sub-nanoclusters supported on PNG to the CO2 molecule was observed, which suggests the activation of the CO2 molecule. These results proved that Pt4-xCux (x = 0–4) sub-nanoclusters supported on PNG are adequate candidates for CO2 adsorption and activation.

scholarly journals Analysis and comparison of metal-doped on Graphene-Genistein using QM/MM calculations

2021 ◽  
Author(s):  
Afshar Alihosseini ◽  
Marziyeh Choupani ◽  
Majid Monajjemi ◽  
Hossein Sakhaeinia
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculation ◽  
High Dose Chemotherapy ◽  
High Dose ◽  
Chemotherapy Drugs ◽  
Receptor Modulator ◽  
Doped Graphene ◽  
Homo And Lumo ◽  
Metal Doped ◽  
Theory Calculation

Genistein (5,7,4′-trihydroxyisoflavone) is an isoflavone abundantly found in soy and other legumes and acts as a selective estrogen receptor modulator (SERM). When testing for similar abilities among other flavonoids, it has been found to be a strong topoisomerase inhibitor. Similar to some high-dose chemotherapy drugs, it was strongly toxic to normal cells. In this study, the adsorption of genistein on the surface of exclusive graphene and Ni, Ti, Cr, and Se-doped graphene was theoretically evaluated by means of density functional theory calculation. Initially, we varied the position of genistein from the surface of pristine and decorated graphene by changing the distances between (1-5 Å) and gained the Ead and Egap for each situation. Our calculation indicated that adsorption energies (Ead) of pristine genistein to graphene with Ni decorated graphene, Ti-     decorated graphene, and Cr-decorated graphene and Se-decorated graphene are: 954.984, 318.168, 797.480, 946.725, 958.154 kcal/mole, respectively, and the calculated values of adsorption energy in the equilibrium distance (de=3.918OA.) of genistein to Ni-decorated graphene reveal that apparently genistein- Ni-decorated graphene as the most energetically favorable position was correctly selected in comparison with other atom     -decorated graphene. In consequence, we explain the density of states (Doss) and frontier molecular orbitals HOMO and LUMO for Ni-decorated graphene and complexes with genistein; therefore, data confirmed that a positive charge of Ni-decorated graphene for nucleophile molecules could be achieved. 

Sign in / Sign up

Export Citation Format

Share Document