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Density Functional Theoretical Studies on the Methanol Adsorption and Decomposition on Ru（0001） Surfaces

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Chemical Research in Chinese Universities 2016年第2期32卷 234-241页

作者： liu jianhong LV Cunqin JIN Chun GUO Yong WANG Guichang College of Chemistry and Enviromental Engineering Shanxi Datong University Datong 037009 P. R. China Key Laboratory of Advanced Energy Materials Chemistry Ministry of Education Department of Chemistry Center of Theoretical Chemistry Study Nankai University Tianjin 300071 P. R. China

Periodic density functional theory（DFT） calculations are presented to describe the adsorption and decomposition of CH3OH on Ru（0001） surfaces with different coverages, including p（3 ×2）, p（2×2）, and p（2× 1） unit cells, corresponding to monolayer（ML） coverages of 1/6, 1/4, and 1/2, respectively. The geometries and energies of all species involved in methanol dissociation were analyzed, and the initial decomposition reactions of methanol and the subsequent dehydrogenations reactions of CH3O and CH2OH were all computed at 1/2, 1/4, and 1/6 ML coverage on the Ru（0001） surface. The results show that coverage exerts some effects on the stable adsorption of CH30, CH2OH, and CH3, that is, the lower the coverage, the stronger the adsorption. Coverage also exerts effects on the initial decomposition of methanol. C-H bond breakage is favored at 1/2 ML, whereas C-H and O--H bond cleavages are preferred at 1/4 and 1/6 ML on the Ru（0001） surface, respectively. At 1/4 ML coverage on the Ru（0001） surface, the overall reaction mechanism can be written as 9CH3OH ,3CH30＋6CH2OH＋9H ,6CH20＋3CHOH＋18H , 7CHO＋COH＋CH＋OH＋26H → 8CO＋C＋O＋36H.

关键词： Methanol decomposition Ru(0001) Coverage effect Density functional theory calculation Slab model

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延长油田三胜区延9油藏注水开发效果评价

云南化工 2024年第1期51卷 125-129页

作者：李旺东刘建宏双虎延长油田股份有限公司靖边采油厂陕西榆林718500

延长油田三胜区延9油藏边底水发育,油井产量递减快、含水上升快、关停井较多等问题逐渐凸显,需要对注水开发效果进行综合评价。从井网形式、井网密度以及含水率采出程度、水驱指数、存水率、耗水率等方面进行了评价。结果表明,研究区延... 详细信息

延长油田三胜区延9油藏边底水发育,油井产量递减快、含水上升快、关停井较多等问题逐渐凸显,需要对注水开发效果进行综合评价。从井网形式、井网密度以及含水率采出程度、水驱指数、存水率、耗水率等方面进行了评价。结果表明,研究区延9油藏以单向、双向受效井为主,水驱控制程度为84.28%,地层压力保持水平为66.84%。为保持地层能量,需加强注水,但考虑到底水发育,井组注采比不宜过高。研究结果可以指导延9油藏科学高效开发,为下一步精细注水开发及调整措施提供理论依据。

关键词：三胜区延9油藏含水率注水开发效果评价

A DFT＋U Investigation on Methylamine Decomposition Catalyzed by Pt4 Cluster Supported on Oxygen Defective Rutile（110） TiO2

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Chemical Research in Chinese Universities 2017年第3期33卷 406-414页

作者： LU Cunqin liu jianhong JIN Chun GUO Yong WANG Guichang College of Chemistry and Enviromental Engineering Shanxi Datong University Datong 037009 P. R. China Key Laboratory of Advanced Energy Materials Chemistry Ministry of Education Nankai University Tianjin 300071 P. R. China Department of Chemistry and Center of Theoretical Chemistry Study Nankai University Tianjin 300071 P. R. China

The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on ruffle（110） titania[namely, Pt4/TiO2-R（110）] were investigated via density functional theory slab calculations with Hubbard corrections（DFT＋U）. The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the PtVTiO2-R（110）, the most possible decomposition path is CHaNH2→CH2NH2＋H→CH2NH＋2H→CHNH＋3H→HCN＋4H→CN＋5H, which is similar to that of methylamine dissociation catalyzed by Pt（100） surface.

关键词： Pt4 cluster Methylamine decomposition Titania Density functional theory slab calculations with Hubbard correction

Beam Measurement System in NSRL

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Journal of Systems Engineering and Electronics 2000年第3期11卷 9-13页

作者： Sun, Baogen Lu, Ping Wang, Junhua Fang, Zhigao liu, jianhong Univ of Science and Technology of China Hefei China

This paper describes the beam measurement system for the accelerator of the National Synchrotron Radiation Laboratory (NSRL). The design considerations of the beam measurement instrumentation system for the NSRL are aided by the commissioning of the machine and provide sufficient machine parameters for machine study as well as the common operation. The beam measurement system includes the part for the linac and transport line and the part for the storage ring. The measurement results are presented in the paper.

关键词： Fluorescent screens Parameter estimation Synchrotron radiation Transport properties

低剂量利伐沙班在高龄老年非瓣膜性心房颤动患者中的抗凝疗效观察

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中国心血管杂志 2024年第4期29卷 325-331页

作者：侯鹏柳建红周兆欣赵晨妍詹秀娥李春兰甘肃省第三人民医院心内科兰州730020 甘肃省第三人民医院内分泌科兰州730020

目的观察低剂量利伐沙班在高龄老年非瓣膜性心房颤动(房颤)患者中抗凝的有效性和安全性。方法回顾性研究。纳入2019年4月至2023年3月在甘肃省第三人民医院住院的321例老年(年龄≥65岁)非瓣膜性房颤患者,分为两组:房颤出血风险评估(HAS-B... 详细信息

目的观察低剂量利伐沙班在高龄老年非瓣膜性心房颤动(房颤)患者中抗凝的有效性和安全性。方法回顾性研究。纳入2019年4月至2023年3月在甘肃省第三人民医院住院的321例老年(年龄≥65岁)非瓣膜性房颤患者,分为两组:房颤出血风险评估(HAS-BLED)评分≤2分且年龄65~80岁者为对照组(123例),给予利伐沙班15 mg/d口服;HAS-BLED评分≥3分且年龄≥80岁者为观察组(198例),给予利伐沙班10 mg/d口服。平均随访1年,收集患者的血常规、尿便常规、凝血功能、肝肾功能和头颅磁共振成像检查结果,比较抗凝治疗后两组患者血栓栓塞事件发生率(包括新发缺血性脑卒中和外周血栓栓塞)和出血事件发生率(脑出血等);比较治疗前后两组患者肝肾功能、血小板计数和凝血功能。结果治疗后,观察组和对照组分别出现9例和5例脑梗死、3例和2例下肢静脉栓塞,均未发生肺栓塞;两组血栓栓塞事件发生率比较,差异无统计学意义(6.1%比5.7%,χ^(2)=0.896,P=0.344)。治疗后,观察组和对照组分别出现3例和2例便潜血阳性、6例和4例皮肤黏膜出血,均未发生脑出血、咯血、血尿和呕血;两组出血事件发生率比较,差异无统计学意义(4.5%比4.9%,χ^(2)=0.019,P=0.891)。治疗前后两组患者的血小板计数、凝血功能和肝肾功能均未见明显异常(均为P>0.05)。结论低剂量(10 mg/d)利伐沙班可有效预防高龄(年龄≥80岁)老年非瓣膜性房颤患者发生脑卒中,而且不增加出血风险和肝肾功能损害。

关键词：高龄老人非瓣膜性心房颤动利伐沙班脑卒中

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实证法学概念笔谈

湖湘法学评论 2024年第2期4卷 5-17页

作者：白建军刘建宏余频程龙北京大学法学院北京100871 澳门大学法学院中国澳门999078 云南大学法学院云南昆明650091

本刊“实证·数量法学”栏目在上一期刊登了《“实证法学”的概念术语回顾与回归——基于文献的实证法学研究整合路径》。为帮助读者更深入地了解这个话题,编辑部诚邀对此领域有研究的学者或相关术语的提出者撰写评论或衍生论文。本期... 详细信息

本刊“实证·数量法学”栏目在上一期刊登了《“实证法学”的概念术语回顾与回归——基于文献的实证法学研究整合路径》。为帮助读者更深入地了解这个话题,编辑部诚邀对此领域有研究的学者或相关术语的提出者撰写评论或衍生论文。本期展现的三篇文章异常宝贵,四位作者在极短时间内贡献了精彩且极具深度的评论。白建军教授围绕为什么需要实证研究,从七个方面论述了实证法学研究立足于具体、实然问题,号召科学、客观地研究法律世界的实际价值。刘建宏教授和余频博士关注实证研究的原意,以弱化概念差异和消除误解为基本出发点,从历史过程寻找术语背后的共识,围绕理论思维、资料素材、定性或定量方法框架,阐明实证研究对四个方面法学问题的意义。程龙副教授围绕实证法学和人工智能法学在方法论与选题上的联系和差异,以二者的不可通约性为前提,论证了人工智能法学的正当性。三篇评论虽然主题各异,但都从方法和问题角度肯定了实证法学的意义,剖析了利用各种资料展开实证研究的价值,回顾和展望了实证法学现在及将来可以及可能取得的成就。

关键词：实证研究实证法学实证问题法学方法伪实证

Recent advances in the microfluidic generation of shape-controllable hydrogel microparticles and their applications

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Green Chemical Engineering 2024年第1期5卷 16-30页

作者： Yingzhe liu Zhuo Chen jianhong Xu The State Key Lab of Chemical Engineering Department of Chemical EngineeringTsinghua UniversityBeijing100084China

Hydrogel microparticles,generally accepted as significant green materials,have been widely used in chemical,biological,and biomedical fields owing to their excellent biocompatibility,biodegradability,and *** these,non-spherical hydrogel microparticles with diverse shape anisotropy have great potential in applications such as drug delivery,cellular interaction,micromotors,*** from their shapes,their functionalities in such fields cannot be satisfied by the typical spherical ***,microfluidics with precise control and domination of fluids at microflow sizes has emerged as a powerful method for synthesizing shape-controllable hydrogel microparticles with good monodispersity and unique *** this review,we tried to provide an overview of the production of non-spherical microparticles composed of green hydrogel materials,emphasizing the microfluidic ***,a brief introduction to their current applications is also presented.

关键词： Microfluidics Hydrogel Microparticles Non-spherical Anisotropic Green materials

Insight into the Electrochemical Behaviors of NCM811|SiO-Gr Pouch Battery through Thickness Variation

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Energy & Environmental Materials 2023年第5期6卷 211-218页

作者： Xingqin Wang Youzhi Song Hao Cui jianhong liu Hua Huo Li Wang Yunzhi Gao Xiangming He Key Laboratory of Materials for New Energy Conversion and Storage(Ministry of Industry and Information Technology) School of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbin 150001China Risesun Mengguli new energy Science and Technology Co.LTD Beijing 102200China Institute of Nuclear and New Energy Technology Tsinghua UniversityBeijing 100084China

LiNi0.8Co0.1Mn0.1O2(NCM811)|SiOx-graphite(SiO-Gr.)battery chemistry is of intensive attention because its achievable practical energy density is approaching impressively 300 Wh Kg^(-1).However,it still suffers rapid capacity fades during repeated cycles,both chemical,electrochemical and mechanical irreversibility contribute.A comprehensive understanding behind the fading behavior of the cell chemistry is required before fully realize the benefits of this ***,the in-situ thickness variation is introduced as a diagnostic technique and is performed on 5-55 Ah NCM811|SiO-Gr *** the help of Li reference electrode and in-situ X-ray diffraction device,the correspondence between thickness variation and the electrode potential is carefully ***,the NCM811|SiO-Gr cell is characterized with the maximum cell thickness at around 80%state-of-charge(SOC)in the discharge process,rather than at 100%***,the electrochemical behaviors during rate charge/discharge are diagnosed,and a Li platting signal is resolved from thickness variation profile at *** work confirms that the thickness monitoring is a nondestructive and informative complement to conventional diagnostic techniques for failure analysis of pouch cells.

关键词： diagnostic technique electrochemical behavior NCM811 cathode Si-containing anode thickness variation

Challenges and approaches of single-crystal Ni-rich layered cathodes in lithium batteries

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National Science Review 2023年第12期10卷 203-222页

作者： Jiangtao Hu Hongbin Wang Biwei Xiao Pei liu Tao Huang Yongliang Li Xiangzhong Ren Qianling Zhang jianhong liu Xiaoping Ouyang Xueliang Sun Graphene Composite Research Center College of Chemistry and Environmental EngineeringShenzhen University 2. GRINM(Guangdong) Institute for Advanced Materials and Technology School of Materials Science and Engineering Xiangtan University Department of Mechanical and Materials Engineering University of Western Ontario Eastern Institute for Advanced Study Eastern Institute of Technology

High energy density and high safety are incompatible with each other in a lithium battery, which challenges today’s energy storage and power applications. Ni-rich layered transition metal oxides(NMCs) have been identified as the primary cathode candidate for powering next-generation electric vehicles and have been extensively studied in the last two decades, leading to the fast growth of their market share, including both polycrystalline and single-crystal NMC cathodes. Single-crystal NMCs appear to be superior to polycrystalline NMCs, especially at low Ni content(≤60%). However, Ni-rich single-crystal NMC cathodes experience even faster capacity decay than polycrystalline NMC cathodes, rendering them unsuitable for practical application. Accordingly, this work will systematically review the attenuation mechanism of single-crystal NMCs and generate fresh insights into valuable research pathways. This perspective will provide a direction for the development of Ni-rich single-crystal NMC cathodes.

关键词： single-crystal NMC attenuation mechanism modification strategy developing route