共查询到20条相似文献，搜索用时 322 毫秒
1.
以木屑为原料,高温热解制备生物炭。以聚乙烯醇为粘结剂,采用混合法将生物炭与果胶复合,并负载磁性,经烘干定型制备果胶包覆的磁性生物炭材料（果胶@生物炭-Fe3O4）。采用扫描电镜（SEM）、X射线衍射（XRD）及N2吸附-脱附（BET）等方法对果胶@生物炭-Fe3O4进行表征,结合吸附实验分析其对Cu2+的吸附特性。结果表明,当生物炭、果胶、Fe3O4质量比为5：1：1,溶液pH值为6,吸附24 h,果胶@生物炭-Fe3O4对Cu2+吸附效果最好;二级动力学方程能较好地描述果胶@生物炭-Fe3O4对Cu2+的吸附过程,Freundlich模型能较好地拟合其吸附行为;SEM结果显示该材料具有不规则的孔隙结构;XRD分析显示纳米Fe3O4是其主要的晶体结构;BET测得其比表面积为25.654 m2·g-1,平均孔径为20.18 nm。 相似文献
2.
《宜宾学院学报》2016,(6):86-90
利用基于密度泛函理论的第一性原理方法对未掺杂的锶铁氧体SrFe_(12)O_(19)、Co掺杂SrFe_(12)O_(19)及Co与Nd共掺杂SrFe_(12)O_(19)的晶体结构、电子性质及磁性性质进行了计算.结果表明:未掺杂的SrFe_(12)O_(19)晶体为半导体,体系中Fe原子表现为高自旋态,2a、2b、12k晶位Fe原子的磁矩与4f1、4f2晶位Fe原子的磁矩反平行排列,总磁矩为40μB;Co掺杂SrFe_(12)O_(19)后体系表现出金属性,Co与Fe原子均表现出高自旋态,Co原子磁矩为2.5μB,Fe原子磁矩为3.58μB,总磁矩为34μB;Co与Nd共掺杂SrFe_(12)O_(19)后Fe原子表现为高自旋态,磁矩为3.55μB,Nd原子被局域为高自旋态,磁矩为3μB,Co原子表现为低自旋态,体系总磁矩为62μB,掺杂后体系磁性明显增强. 相似文献
3.
李美玲 《鞍山师范学院学报》2010,12(6):26-32
采用密度泛函理论对四面体掺杂的镁铝尖晶石的电子和光学性质进行了理论计算.研究结果发现,随Mn,Fe,Co的原子序数的增大,掺杂晶体上（下）自旋最高价带到杂质能级的间隙减小,掺杂离子和氧的积分强度增加;掺杂晶体的起吸收边均发生红移,在近红外区锰掺杂出现一个额外吸收带;铁、钴掺杂有两个额外吸收带,与实验结果一致. 相似文献
4.
研究以玉米秸秆为原料制备生物质活性炭,并分别进行NaOH和HNO3改性。考察三种生物质活性炭的用量和粒径、水溶液pH值和吸附时间对水溶液中Cu2+吸附性能的影响,并对其等温吸附特征、吸附动力学和吸附热力学进行研究。结果表明:当0.15~0.30mm的生物质活性炭投加量为0.30g,pH值为6.0时,对溶液中Cu2+具有很好的去除率,在360min时达到吸附平衡;吸附过程符合Langmuir和Freundlich模型以及准二级动力学方程,且热力学参数ΔG0＜0,ΔH0和ΔS0＞0,为自发的、吸热的和熵增的过程,对水溶液中Cu2+均具有较好的亲和力;相同条件下,三种生物质活性炭对Cu2+的吸附效果表现为:NaOH改性＞HNO3改性＞未改性。 相似文献
5.
采用密度泛函理论方法对MoS2完整表面、吸附式掺杂和替换掺杂缺陷MoS2表面(Fe-MoS2、Ir-MoS2)的构型、电子结构进行了研究.结果表明:通过比较Fe、Ir原子吸附的吸附能,发现Ir比Fe在表面的吸附性更强,且在Mo原子的上方吸附最强,电子态密度分析说明了在Z方向上,Mo原子的4dyz、4dz2、4dxz轨道... 相似文献
6.
房丽敏 《广东教育学院学报》2009,29(5):63-67
采用基于密度泛函理论的第一性原理平面波超软赝势计算方法,研究了N掺杂SrTiO3体系的几何结构和电子结构．通过分析N位于不同掺杂位置的SrTiO3晶格几何结构和电子态密度的变化发现：N掺杂SrTiO3使得其晶格结构发生畸变,但是N杂质原子位于不同掺杂位置导致其最近邻原子的相对位置变化存在明显差异;N掺杂SrTiO3不仅导致其费米能级进入到价带中,而且使得其光学带隙窄化,从而提高了其光吸收性能．但是,位于不同掺杂位置的N杂质原子2P态电子对N掺杂SrTiO3体系整体电子结构变化的贡献作用明显不同,从而导致其光学带隙窄化程度存在明显差异． 相似文献
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8.
基于密度泛函理论和非平衡格林函数方法,研究了铝或磷原子掺杂对锯齿型硅烯纳米带输运特性和自旋热电效应的影响.发现通过改变铝或磷原子掺杂位置,其费米面处的自旋极化率可以达到100%或-100%,同时其自旋向上(对于-100%)和自旋向下(对于100%)对于塞贝克效应也得到明显加强.甚至在特殊的掺杂位置和电子能量时,其自旋塞贝克系数可以远大于相应的电荷塞贝克系数.表明用铝或磷掺杂后的锯齿型硅烯纳米带可以用作制备理想的热自旋器件. 相似文献
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10.
基于周期性密度泛函理论,本文研究了Fe吸附于锐钛矿TiO2（001）面、替位掺杂表面Ti位,以及在横向晶隙和纵向晶隙内部掺杂的晶体结构变化及形成能,讨论了对应的能带结构及态密度的变化。为与表面氧空位进行对比,计算了氧空位存在条件下的能带结构及态密度。通过形成能的比较发现：Fe在吸附于晶体表面并向体内迁移时,倾向于掺杂在晶体表面晶隙位置。通过对电子结构及态密度的分析发现：Fe在晶体表面晶隙掺杂较表面氧空位掺杂更有利于TiO2光催化氧化效率的提高。 相似文献
11.
采用基于密度泛函（DFT）理论的第一性原理平面波超软赝势计算方法,对Zn2SiO4∶Mn2＋的电子结构（能结构、态密度）和光学性质进行了理论计算。计算结果表明,Zn2SiO4∶Mn2＋是一种间接带隙半导体,禁带宽度为2.934 eV;其能态密度主要由Zn-3d,O-2p和Si-3p决定;静态介电函数ε1（0）=2.82;折射率n0=1.75;吸收系数最大峰值为7.37×104cm-1;利用计算的能带结构和态密度分析了Zn2SiO4∶Mn2＋材料的介电函数、反射谱、复折射率以及消光系数等光学性质,为Zn2SiO4∶Mn2＋发光材料的设计与应用提供了理论依据。 相似文献
12.
基于第一性原理密度泛函理论,采用局域密度近似的赝势平面波方法计算了掺硫元素红外光学材料Ga Se晶体的物性,包括晶体结构参数优化、微观电子结构和宏观光学性质.计算的纯Ga Se晶格常数的结果与其他实验值较吻合,随着硫含量的增加Ga Se1-xSx晶格常数呈减小趋势.计算得到的电子带结构表明,Ga Se1-xSx是直接带隙半导体材料,能带带隙宽带随着硫含量增加而逐步增加.通过分析计算所得的Ga Se1-xSx光吸收曲线发现该系列晶体具有良好的光学质量,随组分比增加,固溶体Ga Se1-xSx吸收曲线低能端光吸收限蓝移. 相似文献
13.
运用密度泛函理论平面波超软赝势,对镁离子掺杂的钙铝氧化物磷光体（Mg0．5Ca0．5Al2O4）的电子结构和光学性质进行了计算．计算结果表明,杂质的引入使材料的带隙降低了0．43 eV,光学吸收范围展宽,吸收强度增大,在低能吸收区出现一个额外吸收峰．对电子结构的分析表明,杂化了的Ca3d轨道与O2p轨道的强相互作用占据着导带底部,镁杂质能级进入导带靠近导带底部是决定掺杂材料光学性质的主要因素． 相似文献
14.
Elemental mercury has become a global concern because of its significant impact on human health and the ecosystem. A lot of effort has been put towards the removal of elemental mercury from the 2H-MoS2 (prismatic structure of MoS2). However, the mechanism of 1T-MoS2 (polytype structure of MoS2) in Hg0 capture remains unexplored. In this study, density functional theory (DFT) was adopted to investigate the adsorption mechanism of Hg on a 1T-MoS2 monolayer. The different possible adsorption positions on the 1T-MoS2 were examined. For different adsorption configurations, the changes in electronic property were also studied to understand the adsorption process. The results elucidated that chemisorption dominates the adsorption between Hg0 atoms and the 1T-MoS2. It was found that the TMo (on top of the Mo atom) position is the strongest adsorption configuration among all the possible adsorption positions. The adsorption of Hg0 atoms on the 1T-MoS2 monolayer is influenced by adjacent S and Mo atoms. The adsorbate Hg0 atom is found being oxidized on the TMo position of the 1T-MoS2 with an adsorption energy of ?1.091 eV. From the partial density of states (PDOS) analysis of the atoms, the strong interaction between Hg0 and the 1T-MoS2 surface is caused by the significant overlap among the d orbitals of the mercury atom and the s orbital of the S atom and p and d orbitals of the Mo atom. 相似文献
15.
Zhen-huan Fang Xia-ping Fu Xue-ming He 《Journal of Zhejiang University. Science. B》2016,17(6):484-492
For a quantitative understanding of light interaction with fruit tissue, it is critical to obtain two fundamental parameters: the absorption coefficient and the scattering coefficient of the tissue. This study was to investigate the optical properties of kiwifruit tissue at the wavelength of 632.8 nm. The total reflectance and total transmittance of kiwifruit tissue from three parts (including the flesh part, the seed part, and the seed-base part) were measured using a single integrating sphere system. Based on the measured spectral signals, the absorption coefficient μa and the reduced scattering coefficient μs′ of kiwifruit tissue were calculated using the inverse adding-doubling (IAD) method. Phantoms made from Intralipid 20% and India ink as well as a Biomimic solid phantom were used for system validation. The mean values of μa and μs′ of different parts of the kiwifruit were 0.031–0.308 mm?1 and 0.120–0.946 mm?1, respectively. The results showed significant differences among the μa and μs′ of the three parts of the kiwifruit. The results of this study confirmed the importance of studying the optical properties for a quantitative understanding of light interaction with fruit tissue. Further investigation of fruit optical properties will be extended to a broader spectral region and different kinds of fruits. 相似文献
16.
Amorphous InGaZnO (a-IGZO) films were deposited on the corning eagle XG (EXG) glass substrates using magnetron sputtering
method. The structure, surface morphology, electrical and optical properties of these films were investigated by X-ray diffraction
(XRD), scanning electron microscopy (SEM), semiconductor parameter analyzer and spectrophotometry, respectively. The influence
of oxygen flow on the electrical properties of IGZO thin films was studied, showing that increasing oxygen flow changes the
resistivity with six orders of magnitude. The contact resistance of ITO/IGZO is 7.35×10−2 Ω·cm2, which suggests that a good ohmic contact exists between In2O3: Sn (ITO) and IGZO film. 相似文献
17.
LU Bao - qi 《上海大学学报(英文版)》2005,9(4):365-368
Infrared （IR） absorption spectra and X-ray powder diffraction （XRD） patterrns of sexpenfine cat＇s eye from Sichuan Province have been investigated, and infrared absorption bands of the serpentine have been assigned in this paper. The results indicate that the bands near 3 600 - 3 700 cm^-1 belong to the stretching absorption band VOH, the bands in 948 - 1 100 cm^-1 axe assigned to the stretching vibraling band Usvo, and the bands at 600 570 and 440 cm^-1 respectively belong to the bending vibration band VOH, δMg-O and δSi-O. The serpentine cat＇ s eye includes two types： chrysotile and antigorite. Chrysotile has a sharp and intensive band at 3 688 cm^-1 and a weak band at 3 643 cm^-1 , while antigorite has only one intensive band in the region. At vibration band VSi-O, chrysotile and antigorite have a similar feature at 1 071 cm^-1, but the band at 980 cm^-1 in anfigorite has been split into two bands in chrysotile - a strong one at 1 027 cm^-1 and a weak one at 949 cm^-1. In addition, antigorite has a characteristic bending vibrating band δMg-O at 570 cm^-1. Based on the analysis of the feature of crystal structure, their IR differences axe well explained. 相似文献
18.
Vadapalli Chandrasekhar 《Resonance》2007,12(9):64-73
The synthesis of a FeVI complex in an octahedral coordination geometry has been achieved recently by Wieghardt and coworkers. This is only the second hexavalent iron complex known after the tetrahedral ferrate ion, [FeO4]2?. The synthesis of the new FeVI complex involves a low temperature photolysis of an FeIV(N3) precursor which leads to the formation of the FeVI complex containing a Fe≡N triple bond. The structural characterization of the FeVI complex has been achieved by a variety of spectroscopic techniques including Mössbauer spectroscopy and X-ray absorption spectroscopy. Experimentally it is found that the FeVI complex is diamagnetic. Theoretical calculations reveal that the FeVI complex has an electronic configuration 3d2 (S = 0); the d electrons are paired in a dxy orbital. 相似文献
19.
Novel ZTA/Al2O3-SiCw-TiC polyphase ceramics were fabricated by hot pressing techniques. Phase transformation toughening, particle dispersion and
whisker reinforcement have obviously superposed strengthening and toughening effects. It is observed that ZTA-20SiCw-20TiC has better comprehensive mechanical properties compared with Al2O3-20SiCw-20TiC. For the optimum processing, the ZTA-20SiCw-20TiC exhibited a flexural strength of 567MPa, a fracture toughness of 6.3MPa·m0.5, a hardness of HRA93.6 and a relative density of ≥99.6 %. The tensile stress in matrix introduced by SiC whisker and TiC
could be relaxed by the compress stress produced by tetragonal zirconia (ZrO2(t)) transformation. TiC formed a continuous skeleton which prevented the grain growth of the matrix. The grain sizes of the
matrix became finer with increasing TiC. The major fracture mode of the matrix was transcrystalline cleavage rupture.
Supported by the Young Science Foundation of Shanghai Municipal Commission of Education(98QN55) 相似文献
20.
Fluorescence properties of Eu^3 :Y2SiO5 have been investigated.Transitions between ^5D and ^7Fwere were studied with transmission spectra,fluorescence spectra,photoluminescence excitation(or absorption) spectra and site selective fluorescence spectra.The X-ray powder diffraction pattern of Eu^3 :Y2SiO5 shows that the crystal belong to monoclinic,and lattice‘s constants a,b,c and β arc obtaned by a simulation with the measured diffraction angles. 相似文献