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The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses. 相似文献
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HUA Cong WANG Xuanzhong LIANG Shipeng LI Chen CHEN Xi PIAO Meihua WANG Zhenchuan GE Pengfei LUO Tianfei 《高等学校化学研究》2022,38(4):1089-1096
Ferroptosis triggered by hemin is regarded as a primary factor accounting for neuronal death secondary to intracerebral hemorrhage. Thus, compounds with inhibitory effect on hemin-induced ferroptosis might be potential medicines to prevent neuronal death caused by intracerebral hemorrhage. Herein, we investigate whether maltol could alleviate hemin-induced SH-SY5Y cell ferroptosis and its potential mechanisms. It is found that maltol effectively prevents hemin-induced SH-SY5Y cell ferroptosis via three pathways. The first one is inhibiting intracellular iron increase via preventing upregulation of transferrin receptor, the second one is alleviating lipid peroxidation via attenuating H2O2 generation by NOX4 and promoting H2O2 clearance by catalase, and the third one is to reduce peroxidized lipids via maintaining GPX4/GSH pathway. Therefore, maltol is a novel agent preventing hemin-induced SH-SY5Y cell ferroptosis. 相似文献
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本文通过固结磨料球与KDP晶体对磨的单因素试验探究固结磨料球中反应物种类、磨粒浓度、反应物浓度、基体硬度对摩擦系数、磨痕截面积和磨痕处粗糙度的影响,试验结果表明:KHCO3固结磨料球对磨后磨痕对称性好,磨痕处的粗糙度值低;磨痕截面积随磨粒和反应物浓度的增加而增大,随基体硬度的增大而降低;磨痕处粗糙度随磨粒和反应物浓度的增加先降低后上升,随基体硬度的增大先上升后降低;摩擦系数受磨粒和反应物浓度影响不明显,随基体硬度的增大而降低。选择KHCO3作为反应物,Ⅰ基体,磨粒浓度为基体质量的100%,反应物浓度为15%制备固结磨料球与KDP晶体对磨后的磨痕轮廓对称度好且磨痕处粗糙度值低,以该组分制备固结磨料垫干式抛光KDP晶体,可实现晶体表面粗糙度Sa值为18.50 nm,材料去除率为130 nm/min的高效精密加工。 相似文献
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Lithium (Li)-based batteries are the dominant energy source for consumer electronics, grid storage, and electrified transportation. However, the development of batteries based on graphite anodes is hindered by their limited energy density. With its ultrahigh theoretical capacity (3860 mAh∙g−1), low redox potential (−3.04 V), and satisfactorily low density (0.54 g∙cm−3), Li metal is the most promising anode for next-generation high-energy-density batteries. Unfortunately, the limited cycling life and safety issues raised by dendrite growth, unstable solid electrolyte interphase, and "dead Li" have inhibited their practical use. An effective strategy is to develop a suitable lithiophilic matrix for regulating initial Li nucleation behavior and controlling subsequent Li growth. Herein, single-atom cobalt coordinated to oxygen sites on graphene (Co-O-G SA) is demonstrated as a Li plating substrate to efficiently regulate Li metal nucleation and growth. Owing to its dense and more uniform lithiophilic sites than single-atom cobalt coordinated to nitrogen sites on graphene (Co-N-G SA), high electronic conductivity, and high specific surface area (519 m2∙g−1), Co-O-G SA could significantly reduce the local current density and promote the reversibility of Li plating and stripping. As a result, the Co-O-G SA based Li anodes exhibited a high Coulombic efficiency of 99.9% at a current density of 1 mA∙cm−2 with a capacity of 1 mAh∙cm−2, and excellent rate capability (high current density of 8 mA∙cm−2). Even at a high plating capacity of 6 mAh∙cm−2, the Co-O-G SA electrode could stably cycle for an ultralong lifespan of 1300 h. In the symmetric battery, the Co-O-G SA based Li anode (Co-O-G SA/Li) possessed a stable voltage profile of 18 mV for 780 h at 1 mA∙cm−2, and even at a high current density of 3 mA∙cm−2, its overpotential maintained a small hysteresis of approximately 24 mV for > 550 h. Density functional theory calculations showed that the surface of Co-O-G SA had a stronger interaction with Li atoms with a larger binding energy, −3.1 eV, than that of Co-N-G SA (−2.5 eV), leading to a uniform distribution of metallic Li on the Co-O-G SA surface. More importantly, when matched with a sulfur cathode, the resulting Co-O-G SA/lithium sulfur full batteries exhibited a high capacity of 1002 mAh∙g−1, improved kinetics with a small polarization of 191 mV, and an ultralow capacity decay rate of 0.036% per cycle for 1000 cycles at 0.5C (1C = 1675 mA∙g−1) with a steady Coulombic efficiency of nearly 100%. Therefore, this work provides novel insights into the coordination environment of single atoms for the chemistry of Li metal anodes for high-energy-density batteries. 相似文献
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蓝宝石因为其生产技术成熟、稳定性好、性价比高而被广泛应用于光电领域,成为GaN基光电器件的主要衬底材料.传统的蓝宝石衬底生长GaN薄膜存在许多问题,如由晶格常数不同产生的晶格失配、热应力失配等,且GaN薄膜结晶质量较差、光线提取效率低.介绍了图形化蓝宝石衬底技术在制作GaN基LED器件中的应用,比较了几种图形化衬底对LED的发光性能的影响.在图形化蓝宝石衬底上采用PVD法生长AlN薄膜,可以降低GaN薄膜的螺旋位错和刃位错、提高MOCVD生长效率、显著提高设备利用率.另外,介绍了蓝宝石衬底在SOS领域的应用,列出了SOS工艺对蓝宝石衬底的具体要求.蓝宝石作为一种重要的衬底材料,未来的发展前景会更加广阔. 相似文献
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Pengfei Xie Jiao Wang Jianbo Li Qian Cheng Keyu Zhou Jie Ren 《Journal of polymer science. Part A, Polymer chemistry》2019,57(7):814-826
The miktoarm star‐shaped poly(lactic acid) (PLA) copolymer, (PLLA)2‐core‐(PDLA)2, was synthesized via stepwise ring‐opening polymerization of lactide with dibromoneopentyl glycol as the starting material. 1H NMR and FTIR spectroscopy proved the feasibility of synthetic route and the successful preparation of star‐shaped PLA copolymers. The results of FTIR spectroscopy and XRD showed that the stereocomplex structure of the copolymer could be more perfect after solvent dissolution treatment. Effect of chain architectures on crystallization was investigated by studying the nonisothermal and isothermal crystallization of the miktoarm star‐shaped PLA copolymer and other stereocomplexes. Nonisothermal differential scanning calorimetry and polarizing optical microscopy tests indicated that (PLLA)2‐core‐(PDLA)2 exhibited the fastest formation of a stereocomplex in a dynamic test due to its special structure. In isothermal crystallization tests, the copolymer exhibited the fast crystal growth rate and the most perfect crystal morphology. The results reveal that the unique molecular structure has an important influence on the crystallization of the miktoarm star‐shaped PLA copolymer. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019 , 57, 814–826 相似文献
10.
基于低温等离子体设计并实现了一套热解吸反压低温等离子体电离(TD-iLTPI)装置。TD-iLTPI装置由热解吸模块和电离源模块集成在一个π型四通管上组成,进样探针取得样品后插入热解吸模块使其气化,之后随载气进入电离区域被电离。iLTPI内部的针电极接交流电,外部的环形电极接地,电极连接方式与LTP相反。该文对热解吸反压低温等离子体电离源进行了参数的优化,并与三重四极杆质谱联用检测了12种代表性的邻苯二甲酸酯,同时考察了TD-iLTPI-MS的分析性能,并对含有邻苯二甲酸酯的实际样品进行了检测。结果表明,邻苯二甲酸丁苄酯(BBP)的标准曲线具有良好的线性相关系数(R;=0.9958),加标回收率为89.7%~116.8%,相对标准偏差为4.5%~8.2%,对邻苯二甲酸酯的检出限也远低于其他敞开式离子源。对白酒、果汁、面包、奶酪和黄油中的邻苯二甲酸酯进行了快速筛查,并定量检测了果汁中的邻苯二甲酸丁苄酯。 相似文献