Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.     

Theoretical study on a kind of cyclization mechanism of boron trichloride and hexamethyldisilazane to form the borazine ring for SiBCN ceramics precursor

Borazine rings act as a pivotal part in siliconboroncarbonitride ceramics (SiBCN) for high-temperature stability and great resistance to crystallization. A detailed investigation of the ring formation mechanism will guide the design and synthesis of SiBCN to meet application requirements under extreme conditions. Boron trichloride (BCl₃) and hexamethyldisilazane (HN(SiMe₃)₂) are common raw materials for the synthesis of precursors for SiBCN. In this paper, quantum chemical calculation was used to study the cyclization reaction mechanism between BCl₃ and HN(SiMe₃)₂ to form trichloroborazine (TCBZ) at the MP2/6-31G (d,p) level of theory. We discussed the structure properties, reaction pathways, energy barriers, reaction rates, and other aspects in detail. The results show that BCl₃ and HN(SiMe₃)₂ alternately participate in the reaction process, accompanied by the release of trimethylchlorosilane (TMCS), and that the entire reaction shows an absolute advantage in terms of energy. In the Step by step reaction, lower reaction barriers are formed due to the introduction of BCl₃ with more heat released compared to that for the introduction of HN(SiMe₃)₂. The final single-molecule cyclization and TMCS elimination steps are found to be faster compared to all previous bimolecular reactions.     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

应变纤锌矿ZnO/MgxZn1-xO量子点中离子施主束缚激子的光学性质

Within the framework of the effective-mass approximation and the dipole approximation, considering the three-dimensional confinement of the electron and hole and the strong built-in electric field(BEF) in strained wurtzite Zn O/Mg0:25Zn0:75O quantum dots(QDs), the optical properties of ionized donor-bound excitons(D+, X)are investigated theoretically using a variational method. The computations are performed in the case of finite band offset. Numerical results indicate that the optical properties of(D+, X) complexes sensitively depend on the donor position, the QD size and the BEF. The binding energy of(D+, X) complexes is larger when the donor is located in the vicinity of the left interface of the QDs, and it decreases with increasing QD size. The oscillator strength reduces with an increase in the dot height and increases with an increase in the dot radius. Furthermore, when the QD size decreases, the absorption peak intensity shows a marked increment, and the absorption coefficient peak has a blueshift. The strong BEF causes a redshift of the absorption coefficient peak and causes the absorption peak intensity to decrease remarkably. The physical reasons for these relationships have been analyzed in depth.     

Resistive switching characteristics of ZnO–graphene quantum dots and their use as an active component of an organic memory cell with one diode-one resistor architecture

We investigated the resistive switching characteristics of a polystyrene:ZnO–graphene quantum dots system and its potential application in a one diode-one resistor architecture of an organic memory cell. The log–log I–V plot and the temperature-variable I–V measurements revealed that the switching mechanism in a low-current state is closely related to thermally activated transport. The turn-on process was induced by a space-charge-limited current mechanism resulted from the ZnO–graphene quantum dots acting as charge trap sites, and charge transfer through filamentary path. The memory device with a diode presented a ∼10³ I_ON/I_OFF ratio, stable endurance cycles (10² cycles) and retention times (10⁴ s), and uniform cell-to-cell switching. The one diode-one resistor architecture can effectively reduce cross-talk issue and realize a cross bar array as large as ∼3 kbit in the readout margin estimation. Furthermore, a specific word was encoded using the standard ASCII character code.     

Quantum computation based bundling optimization for combinatorial auction in freight service procurements

Combinatorial auction is a useful trade manner for transportation service procurements in e-marketplaces. To enhance the competition of combinatorial auction, a novel auction mechanism of two-round bidding with bundling optimization is proposed. As the recommended the auction mechanism, the shipper/auctioneer integrates the objects into several bundles based on the bidding results of first round auction. Then, carriers/bidders bid for the object bundles in second round. The bundling optimization is described as a multi-objective model with two criteria on price complementation and combination consistency. A Quantum Evolutionary Algorithm (QEA) with β-based rotation gate and the encoding scheme based on non-zero elements in complementary coefficient matrix is developed for the model solution. Comparing with a Contrast Genetic Algorithm, QEA can achieve better computational performances for small and middle size problems.     

Formation of ST12 phase Ge nanoparticles in ZnO thin films

In this work, we focus on the Ge nanoparticles (Ge-np) embedded ZnO multilayered thin films. Effects of reactive and nonreactive growth of ZnO layers on the rapid thermal annealing (RTA) induced formation of Ge-np have been specifically investigated. The samples were deposited by sequential r.f. and d.c. sputtering of ZnO and Ge thin film layers, respectively on Si substrates. As-prepared thin film samples have been exposed to an ex-situ RTA at 600 °C for 60 s under forming gas atmosphere. Structural characterizations have been performed by X-ray Diffraction (XRD), Raman scattering, Secondary Ion Mass Spectroscopy (SIMS), and Scanning Electron Microscopy (SEM) techniques. It has been realized that reactive or nonreactive growth of ZnO layers significantly influences the morphology of the ZnO: Ge samples, most prominently the crystal structure of Ge-np. XRD and Raman analysis have revealed that while reactive growth results in a mixture of diamond cubic (DC) and simple tetragonal (ST12) Ge-np, nonreactive growth leads to the formation of only DC Ge-np upon RTA process. Formation of ST12 Ge-np has been discussed based on structural differences due to reactive and nonreactive growth of ZnO embedding layer.     

Narrow-band emitters in LED backlights for liquid-crystal displays

Over the last decade, narrow-band emitters have been recognized as key enablers for light emitting diodes (LEDs) backlights in liquid-crystal displays (LCDs) by competing with other display technologies. Today, efforts have been devoted to the exploration of narrow-band green/red luminescent materials with high quantum efficiency and excellent stability to optimize the performance of LED backlights. This review first presents an overview of the significant progress made in the development of narrow-band emitters used in LED backlights for LCDs with the emphasis on the versatile materials databases from doped phosphors to luminescent II–VI, III-V semiconductor quantum dots, and the recent halide perovskites nanocrystals and bulk metal halides. Subsequently, the correlation of structure-luminescence properties, and the device performance optimization of these emitters have been analyzed. The focus is placed on summarizing and comparing the remarkable examples of outdated and new narrow-band luminescent materials as potential candidates in LED backlights. Finally, the outlooks and challenges in discovering new narrow-band emitters have been proposed.