In this work, density functional theory (DFT) calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support. Free energy diagrams were generated based on three proposed reaction pathways to evaluate corrosion mechanisms. The most energetically preferred mechanism on nitrogen-doped carbon was determined. The results show that the step of water dissociation to form #OH was the rate-determining step for gra-G-1N (graphene doped with graphitic N) and pyrr-G-1N (graphene doped with pyrrolic N). As for graphene doped with pyridinic N, the step of C#OC#O formation was critical. It was found that the control of nitrogen concentration was necessary for precisely designing optimized carbon materials. Abundance of nitrogen moieties aggravated the carbon corrosion. When the high potential was applied, specific types of graphitic N and pyridinic N were found to be favorable carbon modifications to improve carbon corrosion resistance. Moreover, the solvent effect was also investigated. The results provide theoretical insights and design guidelines to improve corrosion resistance in carbon support through material modification by inhibiting the adsorption of surface oxides (OH, O, and OOH). 相似文献
Hybrid organic–inorganic perovskites (HOIPs), in particular 3D HOIPs, have demonstrated remarkable properties, including ultralong charge‐carrier diffusion lengths, high dielectric constants, low trap densities, tunable absorption and emission wavelengths, strong spin–orbit coupling, and large Rashba splitting. These superior properties have generated intensive research interest in HOIPs for high‐performance optoelectronics and spintronics. Here, 3D hybrid organic–inorganic perovskites that implant chirality through introducing the chiral methylammonium cation are demonstrated. Based on structural optimization, phonon spectra, formation energy, and ab initio molecular dynamics simulations, it is found that the chirality of the chiral cations can be successfully transferred to the framework of 3D HOIPs, and the resulting 3D chiral HOIPs are both kinetically and thermodynamically stable. Combining chirality with the impressive optical, electrical, and spintronic properties of 3D perovskites, 3D chiral perovskites is of great interest in the fields of piezoelectricity, pyroelectricity, ferroelectricity, topological quantum engineering, circularly polarized optoelectronics, and spintronics. 相似文献
A model of a human neural knowledge processing system is presented that suggests the following. First, an entity in the outside world lends to be locally encoded in neural networks so that the conceptual information structure is mirrored in its physical implementation. Second, the knowledge of problem solving is implemented in a quite implicit way in the internal structure of the neural network (a functional group of associated hidden neurons and their connections to entity neurons) not in individual neurons or connections. Third, the knowledge system is organized and implemented in a modular fashion in neural networks according to the local specialization of problem solving where a module of neural network implements an inter-related group of knowledge such as a schema, and different modules have similar processing mechanisms, but differ in their input and output patterns. A neural network module can be tuned just as a schema structure can be adapted for changing environments. Three experiments were conducted to try to validate the suggested cognitive engineering based knowledge structure in neural networks through computer simulation. The experiments, which were based on a task of modulo arithmetic, provided some insights into the plausibility of the suggested model of a neural knowledge processing system. 相似文献
Changes in the microstructure and dielectric properties with the variation of the donor/acceptor ratio in BaTiO3 ceramics were investigated. In donor-rich specimens, a liquid that appeared during sintering did not penetrate into grain boundaries. However, in the acceptor-rich specimens, the grains were separated by a liquid film during sintering. The much higher mobility of the liquid film than that of the grain boundaries was suggested to cause extensive grain growth in acceptor-rich BaTiO3. The macroscopic homogenization of dopants because of grain growth in acceptor-rich specimens resulted in changes in the dielectric properties. 相似文献
In recent years, the parameterized level set method (PLSM) has attracted widespread attention for its good stability, high efficiency and the smooth result of topology optimization compared with the conventional level set method. In the PLSM, the radial basis functions (RBFs) are often used to perform interpolation fitting for the conventional level set equation, thereby transforming the iteratively updating partial differential equation (PDE) into ordinary differential equations (ODEs). Hence, the RBFs play a key role in improving efficiency, accuracy and stability of the numerical computation in the PLSM for structural topology optimization, which can describe the structural topology and its change in the optimization process. In particular, the compactly supported radial basis function (CS-RBF) has been widely used in the PLSM for structural topology optimization because it enjoys considerable advantages. In this work, based on the CS-RBF, we propose a PLSM for structural topology optimization by adding the shape sensitivity constraint factor to control the step length in the iterations while updating the design variables with the method of moving asymptote (MMA). With the shape sensitivity constraint factor, the updating step length is changeable and controllable in the iterative process of MMA algorithm so as to increase the optimization speed. Therefore, the efficiency and stability of structural topology optimization can be improved by this method. The feasibility and effectiveness of this method are demonstrated by several typical numerical examples involving topology optimization of single-material and multi-material structures.