RESUMEN
Based on the density functional theory (DFT) calculations, we explored the structures and HER catalytic properties of reconstructed and double-stacked black phosphorene (BP) edges. Ten bilayer BP edges were constructed by the double stacking of three typical monolayer edges, i.e., zigzag (ZZ) edge, armchair (AC) edge, skewed diagonal (SD) edge, and their reconstructed derivatives with their layer's configurations, edge deformations and thermodynamic stabilities were discussed. Based on these edges, five chemical sites on four bilayer BP edges were selected to be promising candidates for a HER catalyst, which present higher HER activities than that of Pt(111). Besides, among these four edges, two edges have even lower energetic barriers for the Tafel reaction. Compared with the monolayer edges, these selected bilayer BP edges confirm the remarkable enhancement of the HER catalytic properties, which can be attributed to their unique edge structures and the enhanced electronic densities after the hydrogen adsorptions. Finally, the thermostability of these edges at room temperature has also been proved by the DFT-MD simulations. This theoretic study deepens our fundamental understanding of the double-stacked edge structures of the BP and provides a new way for the rational design of highly efficient and noble-metal-free HER catalysts.
RESUMEN
The asymmetrical growth of a single-wall carbon nanotube (SWCNT) by introducing a change of a local atomic structure, is usually inevitable and supposed to have a profound effect on the chirality control and property tailor. However, the breaking of the symmetry during SWCNT growth remains unexplored and its origins at the atomic-scale are elusive. Here, environmental transmission electron microscopy is used to capture the process of breaking the symmetry of a growing SWCNT from a sub-2-nm platinum catalyst nanoparticle in real-time, demonstrating that topological defects formed on the side of a SWCNT can serve as a buffer for stress release and inherently break its axis-symmetrical growth. Atomic-level details reveal the importance of the tube-catalyst interface and how the atom rearrangement of the solid-state platinum catalyst around the interface influences the final tubular structure. The active sites responsible for trapping carbon dimers and providing enough driving force for carbon incorporation and asymmetric growth are shown to be low-coordination step edges, as confirmed by theoretical simulations.
RESUMEN
As artificial marble is abundant and widely used in residential and commercial fields, the resource utilization of artificial marble wastes (AMWs) has become extremely important in order to protect the environment. In this paper, polybutylene terephthalate/artificial marble wastes (PBT/AMWs) composites were prepared by melt blending to maximize resource utilization and increase PBT performance. The research results showed that the filling of AMWs was beneficial to the improvement of PBT-related performance. X-ray diffraction analysis results indicated that after filling AMWs into the PBT matrix, the crystal structure of PBT was not changed. Heat deflection temperature (HDT) analysis results indicated that the HDT of PBT composites with 20 wt% AMWs reached 66.68 °C, which was 9.12 °C higher than that of neat PBT. Differential scanning calorimetry analysis results showed that heterogeneous nucleation could be well achieved when the filling content was 15 wt%; impact and scanning electron microscope analysis results showed that due to the partial core-shell structure of the AMWs, the impact strength of PBT was significantly improved after filling. When the filling amount was 20 wt%, the impact strength of the PBT composites reached 23.20 kJ/m2, which was 17.94 kJ/m2 higher than that of neat PBT. This research will not only provide new insights into the efficient and high-value utilization of AMWs, but also provide a good reference for improved applications of other polymers.