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.     

Phase behavior of ternary blends containing dimethylpolycarbonate,tetramethylpolycarbonate and poly[styrene‐co‐(methyl methacrylate)] copolymers (or polystyrene)

The miscibility and phase behavior of ternary blends containing dimethylpolycarbonate (DMPC), tetramethylpolycarbonate (TMPC) and poly[styrene‐co‐(methyl methacrylate)] copolymer (SMMA) have been explored. Ternary blends containing polystyrene (PS) instead of SMMA were also examined. Blends of DMPC with SMMA copolymers (or PS) did not form miscible blends regardless of methyl methacrylate (MMA) content in copolymers. However, DMPC blends with SMMA (or PS) blends become miscible by adding TMPC. The miscible region of ternary blends is compared with the previously determined miscibility region of binary blends having the same chemical components and compositions. The region where the ternary blends are miscible is much narrower than that of binary blends. Based on lattice fluid theory, the observed phase behavior of ternary blends was analyzed. Even though the term representing the Gibbs free energy change of mixing for certain ternary blends had a negative value, blends were immiscible. It was revealed that a negative value of the Gibbs free energy change of mixing was not a sufficient condition for miscible ternary blends because of the asymmetry in the binary interactions involved in ternary blends. Copyright © 2004 Society of Chemical Industry     

RD取样器及其应用

RD取样器是在APR-M2工具基础上发展起来的专用取样设备，由取样心轴、取样外筒、破裂盘、样品腔几部分组成。与RD安全循环阀配合使用，完全可以替代APR-M2工具，具有取样准确、缩短施工工期，取样过程简单、安全等特点。     

关于Gibbs函数变关系式引出的探讨

本文推荐陈林根编著的《工程化学》对化学热力学基本公式△G=△H-T△S的引出方法,试探基础教学的改革。     

被动式氚取样器性能的实验研究

介绍了核设施工作场所和环境空气中氚化水蒸气HTO的监测，被动式氚取样器在国外已经得到非常广泛的应用，所研制的被动式氚取样器，特别适用于7－30d的长期取样，给出该取样周期内空气中HTO浓度的平均值。     

Reconstruction of a discontinuous function from a few fourier coefficients using bayesian estimation

The goal of this paper is the application of spectral methods to the numerical solution of conservation law equations. Spectral methods furnish estimates of the firstn Fourier coefficients of the solution. But since the solutions of conservation law equations can have discontinuities, the estimate of the solution by summing the firstn terms of the Fourier series will haveO(1/n) error, even if the Fourier coefficients are known to high accuracy. But if the solution could be accurately reconstructed from its Fourier coefficients, spectral methods could be used effectively in these problems. A method for doing this is to assume a probability distribution for functions. Functions which are smooth away from the discontinuity are assumed to be likely, and those which are not smooth away from the discontinuity are assumed to be unlikely. Then a reconstruction algorithm is chosen by minimizing the expected error over all algorithms. It is possible to put the smoothness assumptions mentioned earlier into an infinite-dimensional Gaussian probability distribution, and then the minimum-error algorithm is well-known and fairly simple to construct and apply. If the Fourier coefficients of the reconstructed function are known exactly, then this approach gives very good results. But when used with Fourier coefficients obtained from a spectral approximation to Burgers' equation, the results were much less impressive, probably because the coefficients were not known very accurately. It is possible to construct filters that reconstruct a function using Legendre or Chebyshev coefficients for information instead Fourier coefficients. It is found that the performance of these filters is similar to the Fourier case.     

单元系T—p相图的数学结构

作者以化学元素的稳定单质为基准,推演出了任意物质M_i(相态Ω)的热力学生成活度{相态Ω)的函数形式:?D_Ω数值的大小体现着相态Ω的热力学相对稳定性.根据集合论原理沿D(稳定性)座标取极大值的方法把物理性质互不连续的各个异相态连结在一起,建立了单元系在T-p面上的优势分布方程(PSDE):■作者以H_2O为实例,计算了T-p相图,与实验相图基本一致.     

Activity measurement of the constituents in molten Fe–B and Fe–B–C alloys

The distribution ratios of Fe and B between molten Fe–B alloy and molten Ag were measured at temperatures between 1573 and 1923 K. Also, distribution ratios of Fe and B between molten Fe–B–C_satd. alloys and molten Ag were measured at 1873 K. It was found that the excess Gibbs free energy of mixing in molten Fe–B and Fe–B–C alloys can be expressed by utilizing the Redlich–Kister polynomial. The activity curves of the elements in molten Fe–B alloy and Fe–B–C alloy were estimated.     

NdBO_3和 Nd(BO_2)_3的标准生成自由能

用 CaF_2单晶和 ZrO_2(+MgO)为固体电解质分别构成原电池:■和 Pt,B_((s)),NdBO_(3(s)),Nd(BO_2)_(3(s))|ZrO_2|Cr_2O_(3(s)),Cr_((s)),Pt联合测了 NdBO_3和 Nd(BO_2)_3的标准生成自由能:ΔG~0_(NdBO_3)=-1757+3.8×10~(-1)TΔG~0_(Nd)(BO_2)_3=-3435+8.8×10~(-1)T由此求出由氧化物生成 NdBO_3及 Nd((BO_2)_3)的反应的标准生成自由能变化:1/2Nd_2O_(3(s))+1/2B_2O_(3■)=NdBO_(3(s))ΔG~0_(NdBO_3)=-242+1.4×10~(-1)T和 1/2Nd_2O_(3(s))+3/2B_2O_(3(s))=Nd(BO_2)_(3■)ΔG~0′_(NdBO_2)3=-693+4.6×10~(-1)T     

取样门管的特性对微波取样器性能影响的分析

本文在概述微波取样器原理的基础上,重点研究了取样门管的特性对取样器性能的影响。并通过计算机辅助分析,为取样门管参数的选取提供了理论依据。