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Plasmonic nanostructures acting as a light-driven O_(2)-sensitive nitroreductase mimic for enhanced photochemical oxidation of para-aminothiophenol

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Nano Research 2023年第11期16卷 12697-12705页

作者： Xinshuang gao Jia-jia Zheng Hanbo Li Rui Cai xingfa gao Xiaochun Wu CAS Key Laboratory of Standardization and Measurement for Nanotechnology National Center for Nanoscience and TechnologyBeijing 100190China Laboratory of Theoretical and Computational Nanoscience National Center for Nanoscience and TechnologyBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Nanozymes,as a novel form of enzyme mimics,have garnered considerable interest.Despite overcoming the main disadvantages of their natural analogs,they still face challenges such as restricted mimic types and low substrate specificity.Herein,we introduce a reactive ligand modification strategy to diversify enzyme mimic types.Specifically,we have utilized helical plasmonic nanorods(HPNRs)modified with para-nitrothiophenol(4-NTP)to create an oxygen-sensitive nitroreductase(NTR)with light-controllability.HPNRs act as a light-adjustable source of nicotinamide adenine dinucleotide/nicotinamide adenine dinucleotide phosphate(NAD(P)H),providing photon-generated energetic electrons to adsorbed 4-NTP molecules.In the presence of O_(2),the activated 4-NTP transfers the captured electron to the adsorbed O_(2),mimicking the electron transfer process in its natural counterpart.This enhanced O_(2)activation notably boosts the oxidative coupling of para-aminothiophenol(4-ATP).Density functional theory(DFT)calculations reveal that hot electrons injected into the lowest unoccupied molecular orbital(LUMO)energy level of 4-NTP can be transferred to that of molecular oxygen.In conclusion,our findings underline the potential of the reactive ligand modification strategy in developing new types of enzyme reactions,which opens up promising avenues for the enhancement and diversification of nanozyme functionalities.

关键词： plasmonic nanostructure nanozyme nitroreductase para-nitrothiolphenol hot electron injection para-aminothiolphenol

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Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model

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npj Computational Materials 2023年第1期9卷 1747-1755页

作者： Zhenzhen Wang Huan Meng Xuejiao J.gao Jia-Jia Zheng xingfa gao Laboratory of Theoretical and Computational Nanoscience National Center for Nanoscience and Technology of ChinaBeijingChina CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety National Center for Nanoscience and Technology of ChinaBeijingChina College of Chemistry and Chemical Engineering Jiangxi Normal UniversityNanchangChina

The Hammett equation is commonly used to theoretically depict the remote electronic effects of substituents on catalytic activitiesof metal nodes of metal-organic frameworks (MOFs). However, the application of the theory to MOF catalysts usually encountersproblems because it relies heavily on empirical parameters with unknown transferability. To develop an alternative predictiontheory, the linker orbital energy model has been proposed by density functional theory calculations. The model provides a simplemethod to approximately depict the remote electronic substituent effects on catalytic activities of metal nodes of MOFs, and itsgeneral applicability to MOFs is supported by extensively revisiting the structure-activity relationships reported in the literatures.The model can be used to design catalytic activity of metal nodes of MOFs by engineering the electronic properties of linkers andsubstituents.

关键词： substituent catalytic orbital

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Highly delocalized endohedral metal in Gd@C2v（9）-C82 metallofullerenes co-crystallized with α-Se

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Nano Research 2018年第4期11卷 2277-2284页

作者： Cheng Li Xuejiao J. gao Huanli Yao Huan Huang Rongli Cui Xihong Guo Lele Zhang Bing Liu Binggang Xu Weiqun Shi Jinquan Dong Lai Feng xingfa gao Baoyun Sun CAS Key Lab for Biomedical Effects of Nanomaterials & Nanosafety Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049 China University of Chinese Academy of Sciences Beijing 100049 China College of Physics Optoelectronics and Energy & Collaborative Innovation Center of Suzhou Nano Science and Technology Soochow University Suzhou 215006 China College of Chemistry and Chemical Engineering Jiangxi Normal University Nanchang 330022 China

A new Gd@C2v（9）-C82·2.5（S8）·0.5（CS2） co-crystal was prepared for the first time and characterized by single-crystal X-ray diffraction （XRD）. The analysis dearly showed that, even though the C2v（9）-C82 cage is fully ordered, the endohedral Gd atoms are highly disordered. This result indicates the presence of highly delocalized endohedral Gd atoms, which has never been reported before. Density functional theory （DFT） calculations were used to rationalize the XRD results. The calcula- tions reveal the presence of two local energy minima, a and b, with the latter existing as four conformers b1-b4. Whereas the energy difference between the two minima is calculated only - 10 kcal/mol, their interconversion is almost impossible due to a high energy barrier, of up to 35.98 kcal/mol. This suggests the existence of multiple low-energy positions for the endohedral Gd atom. In addition, a remarkable electron transfer from the C2d9）-C82 cage to the S8 moieties was demonstrated, which might result in a modified endohedral environment and further contribute to the occurrence of delocalized endohedral Gd atoms.

关键词： metallofullerenes,sulfur,structure elucidation,delocalization,density functional theory（DFT） calculations

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深圳朗峻广场项目复杂高层结构设计

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建筑结构 2024年第11期54卷 46-52页

作者：林超伟王兴法周云吴震高义奇邓波柏涛国际工程设计顾问(深圳)有限公司深圳518031 广州大学土木工程学院广州510006 深圳市清华苑建筑与规划设计研究有限公司深圳518054

朗峻广场项目是多个整体建筑体块错落叠合而成的复杂建筑,其造型独特,具有45m跨度刚性连接连体、斜撑转换、竖向构件收进和大悬挑等特征,结构采用框架-多筒体剪力墙体系。阐述了刚性连体构成、转换结构的设计选型与思路,重点介绍了筒体... 详细信息

朗峻广场项目是多个整体建筑体块错落叠合而成的复杂建筑,其造型独特,具有45m跨度刚性连接连体、斜撑转换、竖向构件收进和大悬挑等特征,结构采用框架-多筒体剪力墙体系。阐述了刚性连体构成、转换结构的设计选型与思路,重点介绍了筒体剪力墙墙肢的关键设计要点。此外,根据项目特点确定结构的性能目标,提出了小震设计参数结果的合理提取方法和中震的设计原则,复核结构在大震下的抗震性能并根据结果采取适宜的抗震措施。结果表明本工程结构具有较好的抗震性能,采用的设计方法可行。

关键词：复杂高层结构框架-多筒体剪力墙体系筒体收进复杂连接转换结构抗震性能

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某带穿层斜柱双筒体超限高层结构设计

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建筑结构 2024年第4期54卷 86-91页

作者：高义奇林超伟王兴法洪伯聪邱裕绵柏涛国际工程设计顾问(深圳)有限公司深圳518031 深圳市柏涛蓝森国际建筑设计有限公司深圳518053

仁恒世纪大厦为框架-双筒体结构,建筑高度198m,结构平面呈哑铃状,属于具有扭转不规则、楼板不连续、局部不规则(局部穿层柱、个别构件错层)、斜柱托换等一般不规则项的超限高层建筑。介绍了工程结构特点和整体抗震性能化设计过程。论述... 详细信息

仁恒世纪大厦为框架-双筒体结构,建筑高度198m,结构平面呈哑铃状,属于具有扭转不规则、楼板不连续、局部不规则(局部穿层柱、个别构件错层)、斜柱托换等一般不规则项的超限高层建筑。介绍了工程结构特点和整体抗震性能化设计过程。论述了嵌固端选择、多角度地震输入、跨层斜板及穿层斜柱受力分析等设计重难点。结果表明:本工程采用的框架-双筒体结构具有良好的抗震性能;设计时将绝对嵌固端和名义嵌固端均设置在基础顶是合适的;塔楼双筒体布置并未导致明显的强弱轴,多角度地震输入的结构响应接近;裙楼跨层斜板对结构整体受力影响较小;穿层斜柱不会发生屈曲稳定破坏,通过构造加强后斜柱拉梁的设计安全可靠。

关键词：仁恒世纪大厦超高层建筑双筒体多角度地震输入跨层斜板穿层柱斜柱

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Theoretical study on the mechanism of the intrinsic enzyme-like activity of ferromagnetic nanoparticles

Theoretical study on the mechanism of the intrinsic enzyme-l...

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中国化学会第八届全国物理无机化学学术会议

作者： Xiaomei Shen xingfa gao College of Chemistry and Chemical Engineering Jiangxi Normal University

Nanozyme has been a new,interdisciplinary research field since the pioneering work in 2007,which first found the intrinsic peroxidase-like activity of FeO though they were generally considered to be chemically inert[1].Nanozymes based on metal,metal-oxide,and carbon nanomaterials have been widely used in the areas of environment,food safety,chemical engineering,and biomedicine.However,the underlying mechanisms of nanozymes have been little known.Density functional theory (DFT) calculations have been performed to illustrate the molecular mechanisms of the peroxidase-and catalase-like activities of FeO(110) and FeO (111).And both facets of FeO can decompose HO into·OH without energy barriers,which verify the much more robust peroxidase-like activity of FeO than that of natural HRP.In addition,the optimal catalase-like activity of FeO in alkaline condition suggests the enzyme-like activities of FeO are pH-dependent.The theoretical results provide an in-depth insight into the enzyme-like activity of ferromagnetic and make us possible to design and predict more nanozymes based inorganic materials.

关键词： nanozymes molecular mechanisms DFT calculation

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The Synergistic Effect of Endohedral Metal and Chemical Multi-addition on the Stability of Fullerene

The Synergistic Effect of Endohedral Metal and Chemical Mult...

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中国化学会第八届全国物理无机化学学术会议

作者： Xuejiao J.gao xingfa gao College of Chemistry and Chemical Engineering Jiangxi Normal University

Fullerenes are the third allotrope of carbon besides graphite and diamond.They are cage-like molecules which are only constructed by sp-C.The inner cavities of fullerenes have diameters of about 1 nm, which allow fullerene to encapsulate metal or metal cluster forming endohedral metallofullerenes(EMFs).Fullerenes and EMFs are promising nanomaterials with potential applications in biomedical, photo sensor, solar cell and etc.

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Forest NPP estimation based on MODIS data under cloudless condition

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Science China Earth Sciences 2008年第3期51卷 331-338页

作者： CHEN LiangFu gao YanHua LI Li LIU QinHuo GU xingfa State Key Laboratory of Remote Sensing Science jointly sponsored by Institute of Remote Sensing Applications of Chinese Academy of Sciences and Beijing Normal University Beijing 100101China The Center for National Spaceborne Demonstration Chinese National Space AdministrationBeijing 100101China Institute of Geographic Sciences and Natural Resources Research Chinese Academy of SciencesBeijing 100101China

Based on light-use efficiency model, an MODIS-derived daily net primary production (NPP) model was developed. In this model, a new model for the fraction of photosynthetically active radiation absorbed by vegetation (FPAR) is developed based on leaf area index (LAI) and albedo parameters, and a pho- tosynthetically active radiation (PAR) is calculated from the combination of Bird's model with aerosol optical thickness and water vapor derived from cloud free MODIS images. These two models are inte- grated into our predicted NPP model, whose most parameters are retrieved from MODIS data. In order to validate our NPP model, the observed NPP in the Qianyanzhou station and the Changbai Mountains station are used to compare with our predicted NPP, showing that they are in good agreement. The NASA NPP products also have been downloaded and compared with the measurements, which shows that the NASA NPP products underestimated NPP in the Qianyanzhou station but overestimated in the Changbai Mountains station in 2004.

关键词： MODIS net primary production fraction of photosynthetically active radiation photosynthetically active radiation

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HJ-1A HSI on-orbit radiometric calibration and validation research

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Science China(Technological Sciences) 2010年第11期53卷 3119-3128页

作者： gao HaiLiang GU xingfa YU Tao GONG Hui LI JiaGuo LI XiaoYing State Key Laboratory of Remote Sensing Science Jointly Sponsored by the Institute of Remote Sensing Applications of Chinese Academy of Sciences and Beijing Normal UniversityBeijing 100101China Graduate University of Chinese Academy of Sciences Beijing 100039China Center for National Spaceborne Demonstration Beijing 100101China

The calibration experiment data at Dunhuang radiometric calibration site in October, 2008 were used to achieve the on-orbit radiometric calibration for HJ-1A hyper spectral imager (HSI). Two other field experiments data were used to validate the Dunhuang calibration results. One field experiment took place in Inner-Mongolia, China in September, 2008, and the other field experiment took place in Lake Frome, Australia in February, 2009. Finally, the ‘confidence interval of calibration error’ concept was put forward for quantitatively computing the calibration coefficient error confidence interval. The results showed that the Dunhuang calibration results in 2008 had high reliability. The confidence intervals of calibration error for all HSI channels were between 2% to 12%, which could satisfy the requirement of the HSI quantitative applications.

关键词： HJ-1A hyper spectral imager(HSI) radiometric calibration validation confidence interval

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Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus

Electron Pair Repulsion Responsible for the Peculiar Edge Ef...

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中国化学会第八届全国物理无机化学学术会议

作者： Xiang-Peng Kong Xiaomei Shen Joonkyung Jang xingfa gao College of Chemistry and Chemical Engineering Jiangxi Normal University Department of Nanoenergy Engineering Pusan National University CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety Institute of High Energy PhysicsChinese Academy of Sciences

The electronic and optical properties of black phosphorus(black-P) are significantly modulated by fabricating the edges of this two-dimensional material.1-3 Electron lone pairs(ELPs) are ubiquitous in black-P, but their role in creating the edge effects of black-P is poorly understood. Using first-principle calculations,

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