Ni-Foam Structured Ni-Phyllosilicate Ensemble as an Efficient Monolithic Catalyst for CO2 Methanation

This work proposed a new path to synthesize Ni-phyllosilicate through the reaction of nickel hydroxide and silica sol on the surface of Ni-foam to form the monolithic Ni-phyllosilicate/Ni-foam catalyst. Ni-phyllosilicate could reprint the morphology of nickel hydroxid and firmly anchor on the framework of Ni-foam, which obtained fine Ni particles of 2.8 nm after reduction in H₂ at 650 °C, resulting in high catalytic activity for CO₂ methanation. In addition, the Ni-phyllosilicate/Ni-foam catalyst showed high long-term stability in a 100 h-lifetime test owing to the combined effects of surface confinement of Ni-phyllosilicate, firm anchoring between Ni-phyllosilicate and Ni-foam, as well as the high heat transfer property of Ni-foam.

Graphical Abstract

     

Simulation study on the gasification process of Ningdong coal with iron-based oxygen carrier

Chemical looping gasification (CLG) of Ningdong coal by using Fe₂O₃ as the oxygen carriers (OCs) was studied, and the gasification characteristics were obtained. A computation fluid dynamics (CFD) model based on Eulerian‐-Lagrangian multiphase framework was established, and a numerical simulation the coal chemical looping gasification processes in fuel reactor (FR) was investigated. In addition, the heterogeneous reactions, homogeneous reactions and Fe₂O₃ oxygen carriers' reduction reactions were considered in the gasification process. The characteristics of gas flow and gasification in the FR were analyzed and it was found that the experiment results were consistent with the simulation values. The results show that when the O/C mole rate was 0.5:1, the gasification temperature was 900 ℃ and the water vapor volume flow rate was 2.2 ml·min^-1, the mole fraction of syngas reached a maximum value of the experimental result and simulation value were 71.5% and 70.2%, respectively. When the O/C mole rate was 0.5:1, the gasification temperature was 900 ℃, and the water vapor volume flow was 1.8 ml·min^-1; the gasification efficiency reached the maximum value was 62.2%, and the maximum carbon conversion rate was 84.0%.     

Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes

Understanding and modulating the interaction between various reactive molecules and oxygen carriers are the key issue to achieve process intensification of chemical looping technology. C1 chemical molecules play an important role in many reactions involved with chemical looping processes. However, up to now, there is still a lack of systematic and in-depth understanding of the adsorption mechanism of C1 molecules on the surface of oxygen carriers (OCs). In this work, the intrinsic interaction between a series of C1 molecules composed of CH₄, CO, CO₂, CH₃OH, HCHO and HCOOH and surface of NiO OCs in the chemical looping process have been studied using density functional theory calculations. Various adsorption configurations of C1 molecules and also different adsorption sites of NiO have been considered. The structural features of stable configuration of C1 molecules on the surface of NiO OCs have been obtained. Further, the interacted sites, types and strengths of C1 molecules on the surface of NiO have been directly pictured by the independent gradient model methods. Also, the nature of the interaction between C1 molecule and NiO surface has been investigated with the aid of energy decomposition analysis from a quantitative view.     

煤基富勒烯电子性质和非线性光学性质的密度泛函理论研究

使用基于密度泛函理论的量子化学计算方法对煤基富勒烯进行了研究。重点关注由氮和硅掺杂C₆₀形成的杂化富勒烯结构。计算了这些杂化富勒烯的几何结构、稳定性、电子结构、介电常数和非线性光学性质并与未掺杂富勒烯相比较。研究发现,氮掺杂富勒烯失电子能力增强而硅掺杂富勒烯得电子能力增强。此外,根据计算结果可知掺杂可使富勒烯介电常数增大。对煤基富勒烯的非线性光学性质进行了探讨,发现氮掺杂富勒烯和硅掺杂富勒烯均具有比未掺杂富勒烯明显大的三阶非线性光学系数。     

SiO_2对ZnO压敏电阻器性能的影响

实验研究了ＳｉＯ２对ＺｎＯ压敏电阻器性能的影响，在ＺｎＯ陶瓷中，添加适量的ＳｉＯ２可以提高压敏电阻器的α值和电压梯度，降低漏泄电流，提高通流量，能够制造出性能优异的ＺｎＯ压敏电阻器。     

可磁分离Fe3O4/g-C3N4复合材料的制备及其性能

为了利用Fe₃O₄的磁响应性及石墨相C₃N₄（g-C₃N₄）优良的光催化活性,首先采用高温热聚合法,以尿素为前驱体制备g-C₃N₄,然后采用水热法合成了可磁分离Fe₃O₄/g-C₃N₄复合材料。利用TEM、XRD、TGA、BET和振动样品磁强计（VSM）等多种测试手段表征分析Fe₃O₄/g-C₃N₄复合材料的形貌、晶型结构、比表面积、成分、饱和磁化强度等。通过模拟太阳光下Fe₃O₄/g-C₃N₄复合材料光催化吸附降解亚甲基蓝（MB）的实验,评价了Fe₃O₄/g-C₃N₄复合材料的吸附性能及光催化性能。结果表明,可磁分离Fe₃O₄/g-C₃N₄复合材料具有较大的比表面积,约为71.89 m²/g;且具有较好的磁性,饱和磁化强度为18.79 emu/g,可实现复合材料的分离回收;光照240 min时,Fe₃O₄/g-C₃N₄复合材料对MB的去除率为56.54%。所制备的Fe₃O₄/g-C₃N₄复合材料具有优良的吸附性能、光催化活性和磁性,并可通过外加磁场进行分离与回收。     

常林钻石之乡--曹庄镇

山东省临沭县曹庄镇,地处县城西南部19公里,是山东省政府首批命名的中心镇,92平方公里的镇域范围内,储有丰富的重晶石、方解石、金刚石、页岩、陶土等矿产资源,1977年在这里发现了世界著名的“常林钻石”。近几年来,曹庄镇立足本地实际,坚持“三为”原则,科学规划,高标准建设,有力地促进了小城镇建设步     

宁东红石湾煤大分子模型构建及量子化学计算

使用工业分析、元素分析、固体核磁（¹³C NMR）、X射线光电子能谱（XPS）、傅里叶变换红外光谱（FT-IR）对宁东红石湾（HSW）煤样进行表征,获得煤样中元素赋存的种类、价态、化学键环境等物质微观结构的关键参数。结果表明HSW煤结构以芳香族为主,占75.96%,桥接芳碳与周碳比为0.315,可知其结构中以萘为主,苯和蒽为辅。氧原子主要以醚氧基（C-O）、羰基（C=O）和羧基（-COO）的形式存在,其中C-O占53.57%。氮原子以吡啶和吡咯的形式存在。苯环的连接方式以三、四取代为主,分别占47.77%、32.97%,脂肪族中环烷烃或脂肪烃-CH₃占优势。确定HSW煤的分子式为C₂₂₁H₁₄₈O₂₈N₂,分子量为3142.32。在此基础上结合计算机辅助实现了二维和三维大分子模型构筑。应用量子化学计算对HSW煤大分子模型进行了优化及核磁共振、红外光谱模拟,验证了所建模型的合理性。最终实现了HSW煤的微观分子结构的实验与量子化学描述。     

Theoretical study on the peanut-shaped dimers and nanotubes consisted of C50 cages

The structures and electronic properties of the peanut-shaped dimers and nanotubes consisted of C50 cages are investigated based on the ab initio self-consistent field molecular and crystal orbital calculations. It is found that the formation of peanut-shaped dimers is energeticlly favorable. The corresponding peanut-shaped nanotubes are semiconductors due to existence of the energy gaps. These peanut-shaped nanotubes are predicted to have smaller Young moduli than the single-walled carbon nanotube. The anionic peanut-shaped nanotubes are also calculated in this paper, as well as the infrared spectra of the peanut-shaped dimers.     

氮、硅掺杂对煤基碳纳米管电子性质和杨氏模量的影响研究

近年来以煤为原料制备获得碳纳米管已经在实验室中得以实现,这开拓了碳纳米管低成本制备的途径。然而,煤基碳纳米管中氮、硅等原子掺杂对于碳管结构和功能性质影响的研究仍然相对较少。本研究使用基于第一性原理的自洽场晶体轨道法对硅、氮原子掺杂的(6,6)碳管进行研究。探讨硅、氮原子掺杂对碳纳米管电子性质和杨氏模量的影响。研究发现,氮原子和硅原子取代掺杂缺陷的形成在能量上是不利的,尤其对于硅掺杂。能带结构的计算表明,氮掺杂碳管显示金属导电性,而硅掺杂碳管发生了金属/半导体性质的转变,为半导体。杨氏模量的结果暗示,氮掺杂可以增强煤基碳管的力学性能。