Graphene-based hybrid nanostructures have great potential to be ideal candidates for developing tailored thermal transport materials. In this study, we perform equilibrium molecular dynamics simulations employing the Green-Kubo method to investigate the influence of topological defects in three-dimensional pillared graphene networks. Similar to single-layer graphene and carbon nanotubes, the thermal conductivity () of pillared graphene systems exhibits a strong correlation with the system size (), following a power-law relation ∼ , where ranges from 0.12 to 0.15. Our results indicate that the vacancy defects significantly reduce thermal conductivity in pillared graphene systems compared to Stone-Wales defects. We observe that, beyond defect concentration, the location of the defects also plays a crucial role in determining thermal conductivity. We further analyze the phonon vibrational spectrum and the phonon participation ratio to obtain more insight into the thermal transport in the defective pillared graphene network. In most scenarios, longitudinal and flexural acoustic phonons experience significant localization within the 15-45 THz frequency range in the defective pillared graphene system.
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http://dx.doi.org/10.1039/d4cp00147h | DOI Listing |
J Colloid Interface Sci
December 2024
Key Laboratory of Advanced Catalytic Materials and Technology, Advanced Catalysis and Green Manufacturing Collaborative Innovation Center, Changzhou University, Changzhou 213164, Jiangsu Province, China. Electronic address:
Macro-assembled silicon-based films can be taken into account as a possible anode material for the lithium ion batteries (LIBs) in portable electronics. However, most previously proposed preparation strategies are labor-intensive, intricate, and not appropriate for large-scale manufacturing. Herein, a multifunctional flexible silicon/carbon nanotube/reduced graphene oxide (Si/CNT/rGO) film was fabricated by one-step coating method based on the lyotropic nematic liquid crystals of graphene oxide (GO).
View Article and Find Full Text PDFNat Commun
October 2024
Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis #08-03, Singapore, 138634, Republic of Singapore.
Magnesium (Mg) metal is a promising anode candidate for high-energy and cost-effective multivalent metal batteries, but suffers from severe surface passivation in conventional electrolytes, especially aqueous solutions. Here, we uncover that MgH, in addition to the well-known MgO and Mg(OH), can be formed during the passivation of Mg by water. The formation mechanism and spatial distribution of MgH, and its detrimental effect on interfacial dynamics and stability of Mg anode are revealed by comprehensive experimental and theoretical investigations.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
School of Physics and Materials Science, Nanchang University, 330031, Nanchang, Jiangxi, P. R. China.
Acc Chem Res
September 2024
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, United States.
Angew Chem Int Ed Engl
January 2025
State Key Laboratory for Mechanical Behaviour of Materials, Xi'an Jiaotong University, Xi An Shi, Xi'an, 710049, China.
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