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.

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.

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)...

scholarly journals Ruthenium-cobalt nanoalloys encapsulated in nitrogen-doped graphene as active electrocatalysts for producing hydrogen in alkaline media

2017 ◽  
Vol 8 (1) ◽  
Author(s):  
Jianwei Su ◽  
Yang Yang ◽  
Guoliang Xia ◽  
Jitang Chen ◽  
Peng Jiang ◽  
...  
Keyword(s):  
Density Functional ◽  
Platinum Group Metal ◽  
Alkaline Media ◽  
Alkaline Water Electrolysis ◽  
Graphene Layers ◽  
Nitrogen Doped ◽  
High Efficient ◽  
Production Of Hydrogen ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Abstract The scalable production of hydrogen could conveniently be realized by alkaline water electrolysis. Currently, the major challenge confronting hydrogen evolution reaction (HER) is lacking inexpensive alternatives to platinum-based electrocatalysts. Here we report a high-efficient and stable electrocatalyst composed of ruthenium and cobalt bimetallic nanoalloy encapsulated in nitrogen-doped graphene layers. The catalysts display remarkable performance with low overpotentials of only 28 and 218 mV at 10 and 100 mA cm−2, respectively, and excellent stability of 10,000 cycles. Ruthenium is the cheapest platinum-group metal and its amount in the catalyst is only 3.58 wt.%, showing the catalyst high activity at a very competitive price. Density functional theory calculations reveal that the introduction of ruthenium atoms into cobalt core can improve the efficiency of electron transfer from alloy core to graphene shell, beneficial for enhancing carbon–hydrogen bond, thereby lowing ΔGH* of HER.

scholarly journals Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

RSC Advances ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 6035-6041 ◽  
Author(s):  
Shih-Hsuan Tai ◽  
Bor Kae Chang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The oxygen reduction reaction (ORR) reactivity of various nitrogen-doped graphene configurations are probed in detail using density functional theory (DFT) calculations.

Probing the effect of different graphitic nitrogen sites on the aerobic oxidation of thiols to disulfides: a DFT study

2018 ◽  
Vol 20 (3) ◽  
pp. 2057-2065 ◽  
Author(s):  
J. Vijaya Sundar ◽  
M. Kamaraj ◽  
V. Subramanian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aerobic Oxidation ◽  
Dft Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

An attempt has been made to investigate the possibility of utilizing nitrogen doped graphene for the aerobic oxidation of thiols to disulfides using density functional theory.

scholarly journals Ultrasensitive molecular sensor using N-doped graphene through enhanced Raman scattering

2016 ◽  
Vol 2 (7) ◽  
pp. e1600322 ◽  
Author(s):  
Simin Feng ◽  
Maria Cristina dos Santos ◽  
Bruno R. Carvalho ◽  
Ruitao Lv ◽  
Qing Li ◽  
...  
Keyword(s):  
Raman Scattering ◽  
Density Functional ◽  
Pristine Graphene ◽  
Research Attention ◽  
Nitrogen Doped ◽  
Raman Modes ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Enhanced Raman Scattering ◽  
Homo Lumo

As a novel and efficient surface analysis technique, graphene-enhanced Raman scattering (GERS) has attracted increasing research attention in recent years. In particular, chemically doped graphene exhibits improved GERS effects when compared with pristine graphene for certain dyes, and it can be used to efficiently detect trace amounts of molecules. However, the GERS mechanism remains an open question. We present a comprehensive study on the GERS effect of pristine graphene and nitrogen-doped graphene. By controlling nitrogen doping, the Fermi level (EF) of graphene shifts, and if this shift aligns with the lowest unoccupied molecular orbital (LUMO) of a molecule, charge transfer is enhanced, thus significantly amplifying the molecule’s vibrational Raman modes. We confirmed these findings using different organic fluorescent molecules: rhodamine B, crystal violet, and methylene blue. The Raman signals from these dye molecules can be detected even for concentrations as low as 10−11M, thus providing outstanding molecular sensing capabilities. To explain our results, these nitrogen-doped graphene-molecule systems were modeled using dispersion-corrected density functional theory. Furthermore, we demonstrated that it is possible to determine the gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) of different molecules when different laser excitations are used. Our simulated Raman spectra of the molecules also suggest that the measured Raman shifts come from the dyes that have an extra electron. This work demonstrates that nitrogen-doped graphene has enormous potential as a substrate when detecting low concentrations of molecules and could also allow for an effective identification of their HOMO-LUMO gaps.

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