| Literature DB >> 29515821 |
Shuwei Song1, Hong Zhao1, Xiaonan Zheng2, Hui Zhang1, Yang Liu2, Ying Wang3, Baozhong Han1,4.
Abstract
The role of a series of functionalized graphene additives in power cable insulation in suppresEntities:
Keywords: density functional theory; graphene-based additives; interfacial interaction; power cable insulation
Year: 2018 PMID: 29515821 PMCID: PMC5830710 DOI: 10.1098/rsos.170772
Source DB: PubMed Journal: R Soc Open Sci ISSN: 2054-5703 Impact factor: 2.963
Figure 1.The supercell models of pristine and functionalized graphene sheets.
Figure 2.Bader charge analysis when 1 or 2 extra electrons are, respectively, injected to the systems.
The adsorption energy (Eads), the energy barrier of H migration reaction (ΔE), as well as the energy difference between product and reactant (ΔH) for neutral and ionic states (in eV).
| Δ | Δ | ||||||
|---|---|---|---|---|---|---|---|
| additive | neutral | Ion1− | Ion2− | neutral | Ion1− | Ion2− | |
| G | −0.16 | 4.21 | 2.90 | 2.98 | 3.22 | 2.90 | 2.93 |
| GO | −0.21 | 1.08 | 0.86 | 0.95 | 0.58 | 0.36 | 0.91 |
| B-GO | −0.21 | 0.92 | 1.06 | 0.78 | 0.43 | 1.03 | 0.58 |
| N-GO | −0.23 | 0.52 | 0.93 | 0.99 | 0.03 | 0.92 | 0.98 |
| P-GO | −0.24 | 0.50 | 0.99 | 0.97 | 0.07 | 0.96 | 0.94 |
| Si-GO | −0.26 | 1.64 | 0.79 | 0.91 | 1.18 | 0.37 | 0.88 |
| SVG | −0.46 | 0.67 | 0.79 | 0.88 | −0.23 | −0.06 | −0.01 |
| B-SVG | −0.41 | 1.10 | 1.51 | 1.08 | 0.41 | 0.89 | 0.32 |
| N-SVG | −0.49 | 1.63 | 2.18 | 1.89 | 1.15 | 1.95 | 1.37 |
Figure 3.The Bader charge distribution at each atom of pristine and functionalized graphene sheets. The atoms with more charge are denoted, and their position in the supercell can be found in figure 1.
Figure 4.(a–c) The H migration reaction pathways including the reactant (R), transition state (TS) and product (P).