Mechanism of methanol decomposition on the Pd/WC(0001) surface unveiled by first-principles calculations

In this study, the decomposition of methanol into the CO and H species on the Pd/tungsten carbide (WC)(0001) surface is systematically investigated using periodic density functional theory (DFT) calculations. The possible reaction pathways and intermediates are determined. The results reveal that saturated molecules, i.e., methanol and formaldehyde, adsorb weakly on the Pd/ WC(0001) surface. Both CO and H prefer three-fold sites, with adsorption energies of −1.51 and −2.67 eV, respectively. On the other hand, CH₃O stably binds at three-fold and bridge sites, with an adsorption energy of −2.58 eV. However, most of the other intermediates tend to adsorb to the surface with the carbon and oxygen atoms in their sp³ and hydroxyl-like configurations, respectively. Hence, the C atom of CH₂OH preferentially attaches to the top sites, CHOH and CH₂O adsorb at the bridge sites, while COH and CHO occupy the three-fold sites. The DFT calculations indicate that the rupture of the initial C–H bond promotes the decomposition of CH₃OH and CH₂OH, whereas in the case of CHOH, O–H bond scission is favored over the C–H bond rupture. Thus, the most probable methanol decomposition pathway on the Pd/WC(0001) surface is CH₃OH → CH₂OH → trans-CHOH → CHO → CO. The present study demonstrates that the synergistic effect of WC (as carrier) and Pd (as catalyst) alters the CH₃OH decomposition pathway and reduces the noble metal utilization.     

辽中凹陷中深层储层主控因素研究

辽中凹陷沙河街组及部分东营组储层埋藏深度大及储层物性变化大的特点制约了中深层油气的勘探；通过分析沉积相、储层组成特点、成岩作用、异常高压、油气充注等对储层物性的控制．提出了中深层存在次生孔隙发育带，其形成主要源于岩屑长石砂岩中长石、碳酸盐岩胶结物、岩屑的溶蚀以及超压和早期油气充注对储层的保护。     

高温高盐高含水油藏提高水驱采收率配套技术

针对江汉油区高温高盐高含水油藏的储层条件,应用国内外油藏精细描述、油藏工程最新理论与技术,提出了高含水油田合理钻加密井、完善注采井网、水平井挖潜、不稳定注水及高温高盐油藏采油工艺配套技术措施,形成了一套适应高温高盐高含水油藏提高水驱采收率的配套技术。     

A model for semiconductor quantum dot molecule based on the current spin density functional theory

Based on the current spin density functional theory, a theoretical model of three vertically aligned semiconductor quantum dots is proposed and numerically studied. This quantum dot molecule (QDM) model is treated with realistic hard-wall confinement potential and external magnetic field in three-dimensional setting. Using the effective-mass approximation with band nonparabolicity, the many-body Hamiltonian results in a cubic eigenvalue problem from a finite difference discretization. A self-consistent algorithm for solving the Schrödinger-Poisson system by using the Jacobi-Davidson method and GMRES is given to illustrate the Kohn-Sham orbitals and energies of six electrons in the molecule with some magnetic fields. It is shown that the six electrons residing in the central dot at zero magnetic field can be changed to such that each dot contains two electrons with some feasible magnetic field. The Förster-Dexter resonant energy transfer may therefore be generated by two individual QDMs. This may motivate a new paradigm of Fermionic qubits for quantum computing in solid-state systems.     

LDPE薄膜雾度和透光率测试的影响因素

本文研究了制样方法、试样划伤、表面污染以及试样厚度等因素对LDPE薄膜透光率和浊度的影响。     

理论、实践经验和实践能力

掌握了理论知识并不等于有了实战经验,更不等于有实战能力。从理论到有实战能力的飞跃,只有亲临生产线,在不断解决问题过程中实现。     

我国上市公司股票评级研究——财务结构模型分析法在股票市场中的应用

目前,我国股票市场上的股票评级尚处于探索阶段,评级时多采用专家法或历史法,而对于影响股票评级的各因素的确定以及因素间的相互作用缺乏定量分析。研究将结构模型应用到我国股票市场的股票评级中,建立关于我国股票评级的财务结构模型;分析各个因素对股票评级的影响;建立股票评级经验模式值。     

注水吞吐开发低渗透裂缝油藏探讨

室内油层岩心驱替实验研究结果表明，注水吞吐采油技术可发挥油层毛管力吸水排油作用，实现水驱，能有效地补充地层能量，恢复地层压力。通过多周期的注水吞吐开发，逐渐扩大水驱波厦半径，提高驱替效率。油层润湿性和渗透率是影响注水吞吐开发效果的主要因素。该技术简单易行，在头台油田实施后，效果十分显著，对同类油藏的开发真有指导意义。     

储层应力敏感性影响因素研究

全面分析储层应力敏感性产生的机理认为，外部因素的改变会引起储层产生应力敏感性．而储层岩石物性等内部因素对应力敏感性的强弱起决定性作用。室内岩心应力敏感性评价时．仪器与设备的精度、加载与卸载方式、实验用流体类型以及各种人为因素等都会对评价结果产生影响，其中岩心密封套在高压、高温条件下的密闭性会对实验结果产生较大影响。所以储层应力敏感性不应该从孔隙度和渗透率的高低进行简单评价，中、高渗储层和低渗储层在生产过程也都可能表现出较强的应力敏感性现象。     

三重介质油藏干扰试井压力动态特征

在建立三重介质油藏试井解释模型的基础上，对该类油藏的干扰试井压力动态变化进行了研究；分析了井筒储存、表皮系数、窜流系数以及弹性储容比对观测井井底压力的影响。结果表明，表皮系数对观测井的井底压力没有影响，而井筒储存是否会对观测井井底压力造成影响取决于井筒储存系数的大小以及激动井和观测井之间的距离，窜流系数和弹性储容比对观测井井底压力的影响与单井试井的结果相类似。