Enhanced Pseudocapacitance of MoO3-Reduced Graphene Oxide Hybrids with Insight from Density Functional Theory Investigations

2017 ◽  
Vol 121 (35) ◽  
pp. 18992-19001 ◽  
Author(s):  
Alok Pathak ◽  
Abhijeet Sadashiv Gangan ◽  
Satyajit Ratha ◽  
Brahmananda Chakraborty ◽  
Chandra Sekhar Rout
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Density Functional ◽  
Functional Theory ◽  
Reduced Graphene

scholarly journals Computational modelling of ammonia addition on partially reduced graphene oxide flakes

2021 ◽  
Author(s):  
Eszter Makkos ◽  
Dominika Bodrogi ◽  
Denes Szieberth
Keyword(s):  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Computational Modelling ◽  
Functional Theory ◽  
Reduced Graphene ◽  
Polycyclic Aromatic ◽  
Ammonia Addition ◽  
Partially Reduced Graphene Oxide

Density Functional Theory is employed to model the chemisorption of ammonia on epoxy-containing polycyclic aromatic hydrocarbons (PAHs) and understand the reaction mechanism of ammonia addition on partially reduced graphene oxide...

scholarly journals Graphene Oxide: Study of Pore Size Distribution and Surface Chemistry Using Immersion Calorimetry

Nanomaterials ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 1492
Author(s):  
Carlos A. Guerrero-Fajardo ◽  
Liliana Giraldo ◽  
Juan Carlos Moreno-Piraján
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Density Functional ◽  
Local Density ◽  
Donor Number ◽  
Immersion Enthalpy ◽  
Functional Theory

In this work, the textural parameters of graphene oxide (GO) and graphite (Gr) samples were determined. The non-local density functional theory (NLDFT) and quenched solid density functional theory (QSDFT) kernels were used to evaluate the pore size distribution (PSD) by modeling the pores as slit, cylinder and slit-cylinder. The PSD results were compared with the immersion enthalpies obtained using molecules with different kinetic diameter (between 0.272 nm and 1.50 nm). Determination of immersion enthalpy showed to track PSD for GO and graphite (Gr), which was used as a comparison solid. Additionally, the functional groups of Gr and GO were determined by the Boehm method. Donor number (DN) Gutmann was used as criteria to establish the relationship between the immersion enthalpy and the parameter of the probe molecules. It was found that according to the Gutmann DN the immersion enthalpy presented different values that were a function of the chemical groups of the materials. Finally, the experimental and modeling results were critically discussed.

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