添加Mg2+和PO43-非晶态氢氧化镍电极活性材料的性能

采用快速冷冻沉淀法制备添加PO43-和 Mg2+阴阳离子的非晶态氢氧化镍电极活性粉体材料,对其微结构和电化学性能进行研究。结果表明：添加5%PO43-（质量分数,下同）和2% Mg2+的非晶态样品粉体形貌为无规则,微结构无序性强,含有较多的结晶水,达31%。其作为MH-Ni电池正极活性材料,放电容量为347 mAh·g-1,中值电压达1.29 V,放电倍率对样品电极的放电比容量影响不大;充放电循环50次,容量衰减为3.5%,具有较好的稳定性;质子扩散系数达9.22×10-10 cm2·s-1,并具有较小电化学阻抗。与β-Ni(OH)2材料相比,其电化学性能明显提高。     

Insights into high-efficient removal of tetracycline by a codoped mesoporous carbon adsorbent

Adsorbents with simple preparation and high surface area have become increasingly prevalent for the removal of organic contaminants. Herein, a carbon nanoplate codoped by Co and N elements with abundant ordered mesoporous (Co/N-MCs) was applied as an adsorbent for tetracycline removal. Taking integrated advantages of ordered mesopores on carbon-based structures and N-doping inducing the strengthened π–π dispersion and generation of pyridinic N, as well as cobaltic nanoparticles embedded in carbon nanoplates, the Co/N-MCs was tailored for high efficiently absorbing tetracycline via π-π interaction, Lewis acid-base interaction, metal complexation and electrostatic attraction. The Co/N-MCs had the advantages of high surface area, porous structure, plenty adsorption sites, and easy separation. As such, the as-prepared Co/N-MCs adsorbents significantly enhanced tetracycline removal performance with a maximum adsorption capacity of 344.83 mg·g^-1 at pH 6 and good reusability, which was finally applied to removal tetracycline from tap water sample. Furthermore, the adsorption process towards tetracycline hydrochloride could be well attributed to the pseudo-second-order kinetic and Langmuir isotherm models. Compared with traditional carbon-based adsorbents, it owns a simpler synthesis method and a higher adsorption capacity, as well as it is a promising candidate for water purification.     

First-principles calculation of electronic properties of N-and X(X=S,Se,Te)-codoped anatase TiO2

本文运用密度泛函理论系统地研究了N和X(X=S,Se,Te)共掺杂锐钛矿TiO2时电子特性所受的影响。优化后的结构表明,在锐钛矿TiO2共掺杂时,由于掺杂原子有较大的原子半径而引起了大的晶格膨胀。从计算的替换能结果看,当X(X=S,Se,Te)掺杂到有N原子存在的TiO2时,若替换Ti原子,则不能很好地促进与N的协同作用,若替换O原子,则相反。从总态密度图和分态密度图来看,替换O原子后的N2p轨道和其他杂质带S 3p,Se 4p,Te 5p杂化在一起;同时替换Ti原子后,导带主要由Ti 3d轨道所占据,从而形成了S 3p(Se 4p or Te 5p)-N2p-Ti 3d杂化态。从Bader电荷的结果可知,替换O原子,电子转移是由N到X(X=S,Se,Te),而替换Ti原子后,电子转移是由X(X=S,Se,Te)到N。     

Electrochemical performance of C-La~(3+) codoped LiFePO_4 synthesized by microwave heating

La3+ was selected to elevate the lattice electronic conductivity of LiFePO4,and LiFePO4/(C+La3+) cathode powders were synthesized by microwave heating using a domestic microwave oven for 35 min. The microstructures and morphologies of the synthesized materials were investigated by XRD and SEM. The electrochemical performances were evaluated by galvanostatic charge-discharge. The electrochemical performance of LiFePO4 with different La3+ contents was studied. Results indicated that the initial specific disch...     

氧化锌p型共掺杂精细结构的第一性原理研究

计算了ZnO材料p型掺杂精细结构,分析了p型掺杂ZnO晶体的电子结构、电荷布局、电子态密度、差分电荷。所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。计算结果表明:掺杂Ⅴ族元素(N、P、As、In)的氧化锌材料在能隙中引入了深受主能级,载流子(空穴)局域于价带顶附近。而利用加入激活施主的共掺杂技术的计算结果却表明,受主能级向低能方向移动,形成了浅受主能级。同时,受主能级带变宽,非局域化特征明显。     

Zn-Zr共掺对0.95MgTiO_3-0.05CaTiO_3陶瓷介电性能的影响

采用固相反应法制备了(Mg0.93Ca0.05Zn0.02)(Ti1-xZrx)O3介质陶瓷。研究了Zn-Zr共掺杂对0.95MgTiO3-0.05CaTiO3(95MCT)陶瓷介电性能的影响。结果表明:Zn-Zr共掺杂能有效降低95MCT陶瓷的烧结温度至1 300℃,改善介电性能,并对介电常数温度系数αc具有调节作用。当Zn2+和Zr4+掺杂量均为摩尔分数0.02时,在1 300℃烧结2.5 h获得的95MCT陶瓷具有最佳介电性能:εr=22.02,tanδ=2.78×10-4,αc=2.98×10-6/℃。     

氮-铟共掺杂ZnO薄膜的制备及表征

以醋酸锌水溶液为前驱体,分别以醋酸铵和硝酸铟为氮(N)源和铟(In)源,采用超声喷雾热解法在石英玻璃衬底上沉积了氮铟(NIn)共掺杂ZnO薄膜。采用X射线衍射、场发射扫描电镜、霍尔效应、塞贝克效应、光致发光谱等分析方法,研究了NIn共掺杂对所得ZnO薄膜的晶体结构、电学和光学性能的影响规律。结果表明:通过氮铟共掺杂,ZnO薄膜的电学和光学性能发生明显改变。优化工艺条件下,所得ZnO基薄膜结构均匀致密,电阻率为6.75×103Ω·cm,并且在室温光致发光谱中检测到很强的近带边紫外发光峰,表明薄膜具有较理想的化学计量比和较高的光学质量。     

补偿型共掺杂ZnS电子特性的第一性原理计算

基于密度泛函理论的第一性原理平面波赝势方法,对ZnS(Cu,Cl、Br、I)共掺杂体系的晶格结构和电子性质进行了研究。结果表明,相对于单掺杂ZnS体系,补偿型的共掺ZnS体系形成能更低,更有利于提高可见光的催化效率,且由于p-d电子排斥效应使价带向高能方向展宽,而Cu的3p态与非金属原子的杂质态使导带底下移,从而使共掺杂ZnS体系的能带带隙变窄,尤其是CuZnBrS-ZnS带隙值减少了30%,从而延伸吸收边界到可见光区域。且CuZnBrS-ZnS中m*e/m*h相对较大,降低了电子-空穴对重组率,提高了量子效率。最后对补偿型共掺ZnS电子结构进行了讨论。     

3D Sulfur and Nitrogen Codoped Carbon Nanofiber Aerogels with Optimized Electronic Structure and Enlarged Interlayer Spacing Boost Potassium‐Ion Storage

Carbonaceous materials are promising anodes for potassium‐ion batteries (PIBs). However, it is hard for large K ions (1.38 Å) to achieve long‐distance diffusion in pristine carbonaceous materials. In this work, the following are synthesized: S/N codoped carbon nanofiber aerogels (S/N‐CNFAs) with optimized electronic structure by S/N codoping, enhanced interlayer spacing by S doping, and a 3D interconnected porous structure of aerogel, through a pyrolysis sustainable seaweed (Fe‐alginate) aerogel strategy. Specifically, the S/N‐CNFAs electrode delivers high reversible capacities of 356 and 112 mA h g^?1 at 100 and 5000 mA g^?1, respectively. The capacity reaches 168 mA h g^?1 at 2000 mA g^?1 after 1000 cycles. A full cell with a S/N‐CNFAs anode and potassium prussian blue cathode displays a specific capacity of 198 mA h g^?1 at 200 mA g^?1. Density functional theory calculations indicate that S/N codoping is beneficial to synergistically improve K ions storage of S/N‐CNFAs by enhancing the adsorption of K ions and reducing the diffusion barrier of K ions. This work offers a facile heteroatom doping paradigm for designing new carbonaceous anodes for high‐performance PIBs.     

共沉淀法制备Mo/N共掺杂TiO_2可见光光催化剂

采用共沉淀法制备了Mo/N共掺杂TiO2光催化剂(Mo-N-TiO2)。结果表明,所得光催化剂为锐钛矿晶型,Mo/N共掺杂使样品对可见光吸收增强,吸收带边明显红移。在Mo∶N∶Ti摩尔比为0.012 5∶0.02∶1,煅烧温度为500℃的最优制备条件下,样品在白炽灯下照射2 h对亚甲基蓝溶液脱色率达55.7%。Mo以+6价的形式存在,并取代Ti4+进入TiO2晶格中,导致TiO2表面的Lew is酸性增强,有利于其导带中光生电子向表面迁移,促进了光生电子-空穴对的分离,同时与共掺杂引起的带边红移和较完整的锐钛矿相的协同作用有效提高了TiO2的可见光催化活性。