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.     

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.     

架起试井理论和应用间的桥梁

分析指出试井理论和应用之间存在的问题，提出构架试井理论和应用之间桥梁的基础，明确构架桥梁的方法和手段。根据目前国内外试井理论和应用的发展状况，指出试井理论和试井分析方法应用的发展趋势。     

高分辨率阵列感应测井仪在河南油田的应用

文章介绍了美国Baker-Atlas公司研制生产的高分辨率阵列感应成像测井仪（HDIL）,简述了该仪器的工作原理和技术性能指标及主要应用范围,并介绍了高分辨率阵列感应测井（HDIL）资料在河南南阳油田的具体应用实例.     

灰色预测模型在油气操作成本预测中的应用

油气操作成本是油气田生产消耗的主要项目，为了有效地控制油气操作成本，必须制定准确的油气操作成本计划。而油气操作成本在我国是最近几年才提出来的，数据项比较少，给油气操作成本预测带来一定的难度。为此，文章根据灰色预测的基本原理，采用灰色系统理论进行油气操作成本预测，就可以弥补对预测所需的数据少，而且也无须剔除不可比因素，只要所建模型能满足精度要求，预测结果就可以信赖。     

天然气产业链下游市场风险评价模型探讨

随着我国天然气主干管网的逐步形成，天然气产业链下游市场正在进入快速成长阶段，建立风险预警系统的重要性开始显现，而风险评价模型是其基础工作之一。文章在天然气产业链下游区域市场风险评价指标体系的基础上，综合运用层次分析法和灰色系统理论，建立了对天然气产业链下游区域市场风险评价的模型，并以各区域市场的用气量占全国总用气量的比重为权重，建立起完整的市场风险评价模型，可为评价天然气产业链下游市场整体市场风险时参考。     

浅析高校新校区选址主要影响因素

从政策、城市与区域规划、环境、文化及其传承因素、基础设施等方面探析了高校新校区选址有关的主要影响因素，以满足高等学校大规模的扩建要求，促进高等教育的发展。     

移动机器人路径规划方法研究

移动机器人技术研究中的一个重要领域是路径规划技术，它分为基于模型的环境已知的全局路径规划和基于传感器的环境未知的局部路径规划。综述了移动机器人路径规划技术的发展现状指出了各种方法的优点与不足，最后对移动机器人路径规划技术的发展趋势进行了展望。     

双贴合无光焦度校正板在主反射镜前的两镜系统的像差特性

在光学系统中特别是反射系统中经常通过加无光焦度校正板来减少或消除其他元件所产生的像差。讨论了双贴合无光焦度校正板放在主镜前的双反射球面系统，根据像差理论分析了消像差的条件，研究了系统中各种参数的变化对系统高级残余像差的影响。结果表明主镜的相对孔径越大，系统的残余像差增加；正透镜在前的校正板结构优于负透镜在前的结构；选择合适的校正板单透镜的光焦度，可使系统的高级残余像差最小。