scholarly journals Graphene/Fe3O4 Nanocomposite as a Promising Material for Chemical Current Sources: A Theoretical Study

Membranes ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 642
Author(s):  
Vladislav V. Shunaev ◽  
Olga E. Glukhova
Keyword(s):  
Theoretical Study ◽  
Energy Storage Devices ◽  
Zone Structure ◽  
Chemical Methods ◽  
Storage Devices ◽  
Quantum Chemical Methods ◽  
Capacitive Properties ◽  
Electronic Parameters ◽  
High Theoretical Capacity ◽  
Conductive Properties

The outstanding mechanical and conductive properties of graphene and high theoretical capacity of magnetite make a composite based on these two structures a prospective material for application in flexible energy storage devices. In this study using quantum chemical methods, the influence of magnetite concentration on energetic and electronic parameters of graphene/Fe3O4 composites is estimated. It is found that the addition of magnetite to pure graphene significantly changes its zone structure and capacitive properties. By varying the concentration of Fe3O4 particles, it is possible to tune the capacity of the composite for application in hybrid and symmetric supercapacitors.

Microwave-Assisted Expanded Graphite as a Long Cyclic Cathode for the Lithium Dual-Ion Battery

2021 ◽  
Vol 21 (7) ◽  
pp. 3989-3995
Author(s):  
Tejaswi Tanaji Salunkhe ◽  
Il Tae Kim
Keyword(s):  
High Capacity ◽  
Expanded Graphite ◽  
Energy Storage Devices ◽  
Safety Hazards ◽  
Practical Applications ◽  
Storage Devices ◽  
Rate Test ◽  
High Theoretical Capacity ◽  
Ft Ir ◽  
Graphite Sheets

Lithium metal (Li) has been recognized as a promising anode for most energy storage devices, owing to its high theoretical capacity. Nevertheless, Li anode present serious safety hazards and have a rapidly fading capacity, which limits its practical applications. Herein, a lithium-expanded graphite dual-ion battery (Li-EG DIB) was developed by combining a Li metal sheet as an anode with expanded graphite (EG) as a cathode. EG was produced by microwave (MW) photons energy (~1 × 10-5 eV) at different time durations (15, 30, 45, and 60 s) to allow moderate expansion between the graphite sheets and the removal of the surface functional groups that encourage the intercalation and de-intercalation of the ions; consequently, the capacity was improved. The MW-EG samples were characterized by X-ray powder diffraction (XRD), Raman spectroscopy, and Fourier transform infrared spectrophotometry (FT-IR). The EG synthesized at 45 s in MW exhibited a high capacity and a stable and long cycling life. The charge capacity of the Li–EG-45 DIB after 500 cycles at 0.05 Ag-1 was 20.3 mAh g-1 in the voltage window of 2–5 V. It is worth noting that the EG-45 electrode showed ~100% capacity retention, even after the rate test.

A theoretical study of the addition of CH2OO to hydroxymethyl hydroperoxide and its implications on SO3 formation in the atmosphere

2020 ◽  
Vol 22 (25) ◽  
pp. 14130-14141
Author(s):  
Ronald Chow ◽  
Daniel K. W. Mok
Keyword(s):  
Transition State ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Theoretical Study ◽  
State Theory ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Indirect Source

The reaction of hydroxymethyl hydroperoxide with the simplest Criegee intermediate has been examined using quantum chemical methods with transition state theory. Results suggested that the reaction could be an indirect source of H2SO4 in atmosphere.

scholarly journals Widening of the electroactivity potential range by composite formation – capacitive properties of TiO2/BiVO4/PEDOT:PSS electrodes in contact with an aqueous electrolyte

2019 ◽  
Vol 10 ◽  
pp. 483-493 ◽  
Author(s):  
Konrad Trzciński ◽  
Mariusz Szkoda ◽  
Andrzej P Nowak ◽  
Marcin Łapiński ◽  
Anna Lisowska-Oleksiak
Keyword(s):  
Aqueous Electrolyte ◽  
Potential Range ◽  
Energy Storage Devices ◽  
Storage Devices ◽  
Organic Hybrid ◽  
Counter Ions ◽  
Potential Electrode ◽  
Capacitive Properties ◽  
Composite Formation ◽  
Electrode Capacitance

Composites based on the titania nanotubes were tested in aqueous electrolyte as a potential electrode material for energy storage devices. The nanotubular morphology of TiO2 was obtained by Ti anodization. TiO2 nanotubes were covered by a thin layer of bismuth vanadate using pulsed laser deposition. The formation of the TiO2/BiVO4 junction leads to enhancement of pseudocapacitance in the cathodic potential range. The third component, the conjugated polymer PEDOT:PSS, was electrodeposited from an electrolyte containing the monomer EDOT and NaPSS as a source of counter ions. Each stage of modification and deposition affected the overall capacitance and allowed for an expansion of the potential range of electroactivity. Multiple charge/discharge cycles were performed to characterize the electrochemical stability of the inorganic–organic hybrid electrode. Capacitance values higher than 10 mF·cm−2 were maintained even after 10000 galvanostatic cycles (i c = i a = 0.5 mA·cm−2).

The effect of substituted 1,2,4-triazole moiety on the emission, phosphorescent properties of the blue emitting heteroleptic iridium(iii) complexes and the OLED performance: a theoretical study

2014 ◽  
Vol 16 (32) ◽  
pp. 17284-17294 ◽  
Author(s):  
Ruby Srivastava ◽  
Laxmikanth Rao Joshi
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Oled Performance

Quantum chemical methods were applied to evaluate the geometrical, optoelectronic and photophysical properties, and the OLED performance of Ir complexes.

scholarly journals THEORETICAL STUDY OF NUCLEOSIDE5´-PHOSPHORAZOLIDE-2´,3´-CYCLO(THIO)CARBONATE FORMATION POSSIBILITY IN REACTION OF NUCLEOTIDES AND N,N´-ACYLBISAZOLES BY QUANTUM-CHEMICAL METHODS

2017 ◽  
Vol 20 (3) ◽  
pp. 148-153
Author(s):  
I.V. Lazareva ◽  
Z.P. Belousova ◽  
Yu.P. Zarubin ◽  
P.P. Purygin
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Empirical Method ◽  
Chemical Methods ◽  
Carbonate Formation ◽  
Quantum Chemical Methods ◽  
Semi Empirical ◽  
Imidazole Fragment

Nucleoside-5´-phosphates and N,N´-(thio)carbonylbisazoles interaction was studied for the evaluation of nucleoside-5´-phosphorazolide-2´,3´cyclo(thio)carbonate formation possibility by the semi-empirical method PM6 of SCIGRESS Modeling 3.0.0 software. Azole moiety involves imidazole fragment. It was shown that formation of nucleoside-5´-phosphorazolide2´,3´-cyclo(thio)carbonates is energetically less efficient than formation of nucleotide-5´-phosphorazolides.

Self-branched Nb2O5 nanoarrays as the “electron-ion reservoirs” to enhance the conversion of polysulfides in flexible Li-S batteries

2021 ◽  
Author(s):  
Huanhuan Li ◽  
Huiqin Chen ◽  
Yuxin Chen ◽  
Guangyue Bai ◽  
Mengjie Zhang ◽  
...  
Keyword(s):  
Cost Effectiveness ◽  
Energy Storage ◽  
Next Generation ◽  
Energy Storage Devices ◽  
Storage Devices ◽  
High Theoretical Capacity

Li–S batteries (LSBs) are promising next-generation energy-storage devices due to their high theoretical capacity and cost effectiveness. Whereas, the widespread use of LSBs is still impeded by the low conductivity...

Comprehensive theoretical study of all 1812 C60 isomers

2017 ◽  
Vol 19 (22) ◽  
pp. 14296-14305 ◽  
Author(s):  
Rebecca Sure ◽  
Andreas Hansen ◽  
Peter Schwerdtfeger ◽  
Stefan Grimme
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Stability Criteria ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
High Level

All 1812 C60 isomers are investigated with high-level quantum chemical methods to benchmark semiempirical approaches and find appropriate stability criteria.

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