Investigating the electrochemical advanced oxidation mechanism of N-doped graphene aerogel: Molecular dynamics simulation combined with DFT method

Effect of a solvothermal method using DMF on the dispersibility of rGO, application of rGO as a CDI electrode material, and recovery of sp2-hybridized carbon

“…The N 1s spectrum of rGO-D indicates the presence of pyridinic-N (398.6 eV), pyrrolic-N (399.8 eV), and graphitic-N (400.5 eV). 36–38 In contrast, rGO-H's N 1s spectrum shows nitrogen in graphitic-N (400.5 eV), NH 4 + –N (399.4 eV), and N–O (396.5 eV) bonds. 38–42 While a similar extent of reduction was achieved using both methods, the C 1s XPS spectra revealed distinct atomic bonding characteristics.…”

“…36–38 In contrast, rGO-H's N 1s spectrum shows nitrogen in graphitic-N (400.5 eV), NH 4 + –N (399.4 eV), and N–O (396.5 eV) bonds. 38–42 While a similar extent of reduction was achieved using both methods, the C 1s XPS spectra revealed distinct atomic bonding characteristics. rGO-D contained a significant number of C–N bonds, whereas both single and double-bonded nitrogen and oxygen were observed in rGO-H, with the NH 4 + –N bond being particularly significant.…”

Durable graphene-based alkyd nanocomposites for surface coating applications

“…Zhang et al ( 2024 ) explored the mechanisms and wear patterns of coatings in the face of abrasion using numerical simulation and lab tests. Chen et al ( 2023 ) discussed the mechanism of nitrogen-doped graphene aerogel by an experiment-simulation complementary strategy.…”

“…This is based on random sampling and statistical analysis for validating short calculation times for coating processes [Kizilkaya et al 2023 ], and a virtual toolbox has been used in the modeling of structure-property and bulk criteria relationship of process optimization and investigate water vapor condensation on various surfaces [Nurrohman et al 2023 ; Mostafaei et al 2023 ; Souza et al 2022 ]. MD simulation is employed in surface coating to model the surface performance, substrate adhesion and bulk properties, comprising surface energies, water/oil contact angles, substrate interaction energy mechanism at the molecular level [Chen et al 2023 ], transparency, solubility parameter, and thermal stability [Sethi et al 2020 ]. Moreover, it allows the regeneration of a probability distribution function from the given data set [Mostafaei et al 2023 ; Souza et al 2022 ; Abdulfatai et al 2019 ].…”

Low temperature and rapid synthesis of nitrogen-doped carbon-based catalysts via atmospheric pressure plasma

“…This process is achieved through reaction 1. The energy released by the active particles breaks the C=C, C-C, and N-H bonds, whereas the formation of new C-N bonds, making it relatively effortless to form three single bonds between C and N, leading to the doping of graphitic N. Compared to other major reactions, reaction 1 is relatively easy, which results in a higher content of graphitic N.Pyridine N and pyrrolic N are typically situated at the carbon edge[44,45]. As the plasma treatment progresses, the number of edge points increase.…”