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Review of the first principles calculations and the design of cathode materials for Li-ion batteries

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Advances in Manufacturing 2014年第4期2卷 358-368页

作者： liu-ming yan Jun-ming Su Chao Sun Bao-Hua Yue Department of Chemistry College of SciencesShanghai University Department of Physics College of SciencesShanghai University

Cathode materials are the most critical chal- lenge for the large scale application of Li-ion batteries in electric vehicles and for the storages of electricity. The first principles calculations play an important role in develop- ment and optimization of novel cathode materials. In this paper, we overview the first principles calculations of energy, volume change, band-gap, phase diagram, and Li- ion transport mechanism of cathode materials with an emphasis on the design of such materials. We also over- view the recent progress of data mining techniques and the high-throughput first principles calculations for the design and development of cathode materials. Finally, we preview the challenges and opportunities of this rapidly developing field.

关键词： Materials design First principles Densityfunctional theory (DFT) Li-ion batteries Diffusioncoefficient

Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes： a density functional theory study

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Advances in Manufacturing 2017年第3期5卷 289-298页

作者： Sheng Tao Hui-Ting liu liu-ming yan Bao-Hua Yue Ai-Jun Li Department of Chemistry College of Sciences ShanghaiUniversity Shanghai 200444 P. R. China Research Center for Composite Materials ShanghaiUniversity Shanghai 200444 P. R. China

The Gibbs free energy change for the hydro- genation of graphene nanoflakes Cn （n = 24, 28, 30 and 32） and the C-H bond dissociation energy of hydrogenated graphene nanoflakes CnHm （n = 24, 28, 30 and 32; and m = 1, 2 and 3） are evaluated using density functional theory calculations. It is concluded that the graphene nanoflakes and hydrogenated graphene nanoflakes accept the orth- aryne structure with peripheral carbon atoms bonded via the most triple bonds and leaving the least unpaired dan- gling electrons. Five-membered rings are formed at the deep bay sites attributing to the stabilization effect from the pairing of dangling electrons. The hydrogenation reactions which eliminate one unpaired dangling electron and thus decrease the overall multiplicity of the graphene nanoflakes or hydrogenated graphene nanoflakes are spontaneous with negative or near zero Gibbs free energy change. And the resulting C-H bonds are stable with bond dissociation energy in the same range as those of aromatic compounds. The other C-H bonds are not as stable attributing to the excessive unpaired dangling electrons being filled into the C-H anti-bond orbital.

关键词： Graphene nanoflake · Hydrogenated graphenenanoflake. Orth-aryne · Hydrogenation reaction· Bonddissociation energy · Density functional theory

Structural Investigation of Solid Methane at High Pressure

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Chinese Physics Letters 2010年第6期27卷 141-143页

作者： ZHAO Juan FENG Wan-Xiang liu Zhi-ming MA yan-ming HE Zhi CUI Tian ZOU Guang-Tian State Key Lab of Superhaxd Materials College of Physics Jilin University Changchun 130012

High pressure studies of solid methane are performed using both classical simulated annealing and first-principles methods. A series of simulated annealing and geometry optimization reveal a monoclinic P21/b structure with the unit cell containing four methane molecules. The phonon dispersion curves and vibrational density of states indicate that this structure is stable in the pressure range 10-90 GPa. The electronic band structure and density of states show that this structure has not metalized until 90 GPa.

关键词： Pressure Methane Simulation Lymphocytes Dispersants Density

A Simple Approach for Synthesis of TAPO-11 Molecular Sieve with Controllable Space Group

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Chinese Chemical Letters 2006年第10期17卷 1409-1412页

作者： Yue ming liu Huan yan ZHANG Hai Jiao ZHANG Hai Hong WU Peng WU ming Yuan HE Shanghai Key Laboratory of Green Chemistry and Chemical Processes Department of Chemistry East China Normal University Shanghai 200062

A TAPO-11 molecular sieve with the space group lcm2 was synthesized successfully. The samples with different space group were controlled simply only by adjusting the crystallization temperature （CT） in the hydrothermal system. In the system of gel with a molar composition of 0.7R- xTiO2： P2O5： Al2O3： 30H2O, where x is 0.01-0.10 and the R is a mixture of di-n-propylamine and diisopropylamine as templates. When CT was between 150-160℃, the calcined sample showed the space group of Icm^2, while it showed Pna21 at CT larger than 190℃. The characterizations of UV-Vis and FT-IR confirmed that Ti was incorporated into the AEL framework successfully.

关键词： TAPO-11 molecular sieve space group synthesis titanosilicate

Highly active iridium catalyst for hydrogen production from formic acid

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Chinese Chemical Letters 2017年第8期28卷 1746-1750页

作者： Ying Du yang-Bin Shen Yu-Lu Zhan Fan-Di Ning liu-ming yan Xiao-Chun Zhou Department of Chemistry Shanghai UniversityShanghai 200444China Division of Advanced Nanomaterials Suzhou Institute of Nano-tech and Nano-bionicsChinese Academy of SciencesSuzhou 215125China University of Chinese Academy of Sciences Beijing 100049China University of Science and Technology of China Hefei 230026China

Formic acid（FA） dehydrogenation has attracted a lot of attentions since it is a convenient method for H_2 production. In this work, we designed a self-supporting fuel cell system, in which H_2 from FA is supplied into the fuel cell, and the exhaust heat from the fuel cell supported the FA dehydrogenation. In order to realize the system, we synthesized a highly active and selective homogeneous catalyst Ir Cp＊Cl_2 bpym for FA dehydrogenation. The turnover frequency（TOF） of the catalyst for FA dehydrogenation is as high as7150 h^（-1）at 50°C, and is up to 144,000 h^（-1）at 90°C. The catalyst also shows excellent catalytic stability for FA dehydrogenation after several cycles of test. The conversion ratio of FA can achieve 93.2%, and no carbon monoxide is detected in the evolved gas. Therefore, the evolved gas could be applied in the proton exchange membrane fuel cell（PEMFC） directly. This is a potential technology for hydrogen storage and generation. The power density of the PEMFC driven by the evolved gas could approximate to that using pure hydrogen.

关键词： Formic acid Hydrogen generation Homogeneous catalyst Catalytic performance Proton exchange membrane fuel cell

Determination of the Specific Heat Capacity of RE（Et2dtc）3（phen） by Microcalorimetry

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Chinese Journal of Chemistry 2005年第11期23卷 1495-1498页

作者： GE, Hong-Guang JIAO, Bao-Juan SHUAI, Qi liu, ming -yan CHEN, San-Ping HU, Rong-Zu GAO, Sheng-Li Department of Chemistry Shanxi Key Laboratory of Physical and Inorganic Chemistry Northwest University Xi'an Shaanxi 710069 China Department of Chemistry Shanxi University of Technology Hanzhong Shaanxi 723001 China Mianyang Chinese Physics Thermal Analysis Instrument Co. Ltd. Mianyang Sichuan 621900 China Xi' an Modern Chemistry Research Institute Xi' an Shaanxi 710065 China

A calculation formula for determining the specific heat capacity of solid compound with an improved RD496-Ⅲ microcalorimeter was derived. The calorimetric constant and precision determined by the Joule effect were （63.901±0.030）μV/mW and 0.3% at 298.15 K, respectively, and the total disequilibrium heat has been measured by the Peltier effect. The specific heat capacities of two standard substances （benchmark benzoic acid and α-Al2O3） were obtained with this microcalorimeter, and the differences between their calculated values and literature values were less than 0.4%. Similarly, the specific heat capacities of thirteen solid complexes, RE（Et2dtc）3（phen）（RE=La, Pr, Nd, Sm-Lu, Et2dtc： diethyldithiocarbamate ion, phen： 1,10-phenanthroline） were gained, and their total deviations were within 1.0%. These values were plotted against the atomic numbers of rare-earth, which presents tripartite effect, suggesting a certain amount of covalent character in the bond of RE^3＋and ligands, according to Nephelauxetic effect of 4f electrons of rare earth ions.

关键词： microcalorimetry disequilibrium heat solid complex specific heat capacity

Liver transplantation in a patient with situs inversus:a case report

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Chinese Medical Journal 2007年第15期120卷 1376-1377页

作者： WEI Jun-ming liu yan-nan QIAO Jiang-chun WU Wei-ran Department of General Surgery Beijing Hospital Beijing 100730 China

Situs inversus （SI） is a congenital anomaly characterized by the mirror-image orientation of the inner organs. The estimated incidence of SI is 1/15 000 to 1/10 000 live births. The disease is often complicated with biliary atresia, polysplenia, intestinal nonrotation, preduodenal portal vein, aberrant hepatic artery, or absence of the suprarenal inferior vena cava. In 2004, we performed a liver transplantation on a patient with SI complicated with hepatolithiasis, end-stage liver cirrhosis and liver failure, because of the unavailability of donor organs, the operation became more complicated and difficult.

关键词： situs inversus orthotopic liver transplantation hepatolithiasis

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业务设计阶段的能力件组合与交互模型研究

西安电子科技大学学报 2005年第2期32卷 229-233页

作者：刘彦明李鹏西安电子科技大学综合业务网国家重点实验室陕西西安710071 西安电子科技大学电子工程学院陕西西安710071

解决能力件交互问题所采用的方法存在两个弱点:检测能力和检测方法不完善.针对这一问题,研究了在业务设计阶段检测能力件交互的方法,提出了采用混合模型表示能力件,即采用状态机和时序逻辑方法描述能力件的行为状态和固有性质.在此基础... 详细信息

解决能力件交互问题所采用的方法存在两个弱点:检测能力和检测方法不完善.针对这一问题,研究了在业务设计阶段检测能力件交互的方法,提出了采用混合模型表示能力件,即采用状态机和时序逻辑方法描述能力件的行为状态和固有性质.在此基础上提出了基于状态机和时序逻辑的能力件组合理论和能力件交互模型.

关键词：智能网能力件组合能力件交互模型

毛细管电泳电致化学发光灵敏检测毒品类生物碱及在尿样分析中的应用

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高等学校化学学报 2009年第1期30卷 51-53页

作者：刘彦明田伟信阳师范学院化学化工学院信阳464000

A new approach for the determination of methylephedrine hydrochloride(ME),thebaine,codeine phosphate(CP),and acetylcodeine(AC) was established by CE-ECL with ionic liquid(1-butyl-3-methylimidazolium tetrafluoroborate,BMIMBF4). The conditions for the CE separation,ECL detection and the effect of ionic liquid(IL) were systematically investigated. Under the optimal conditions,the four analytes were well separated within 8 min using BMIMBF4 as additive in the electrophoretic buffer. The concentration detection limits of ME,thebaine,CP,and AC were 2.1×10-8,1.4×10-7,6.3×10-8,and 3.6×10-8 mol/L(S/N=3),respectively. The limits of quantitation(LOQ,S/N=10) in real human urine samples were 7.6×10-7 mol/L for ME,3.6 ×10-6 mol/L for thebaine,6.5×10-7 mol/L for CP,and 4.6×10-7 mol/L for AC,respectively. The recoveries of four alkaloids at different levels in human urine samples were between 90.0% and 103.5%. The developed method was successfully applied to the determination of four drug alkaloids in human urine samples.

关键词：毛细管电泳电致化学发光检测毒品类生物碱离子液体尿样分析