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Theoretical study on the application of the largest aluminum-pyrazole ring in electrochemical nitrogen reduction reaction

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Chinese Chemical Letters 2023年第12期34卷 339-342页

作者： Zirui Wang Sihao Shen Yupeng Han Weihui Fang qiaohong li Jian Zhang State Key Laboratory of Structural Chemistry.Fujian Institute of Research on the Structure of Matter Chinese Academy of SciencesFuzhou 350002China School of Physical Science and Technology ShanghaiTech UniversityShanghai 201210China Chinese Academy of Sciences University of Chinese Academy of SciencesBeijing 100049China Fujian College University of Chinese Academy of SciencesFuzhou 350002China

Electrochemical nitrogen reduction reaction(NRR)is a mild and sustainable method for ammonia ***,developing high activity,selectivity,and economic efficiency catalysts with considering the synergistic effects between catalysts and carriers to design novel structural models is very *** the non-noble metal NRR catalyst,Mo3,we tried to find a suitable carrier which is stable and ***,we used the largest atomically precise aluminum-pyrazole ring(AlOC-69)to date(diameter up to 2.3 nm).The larger ring cavities and the presence of abundant hydroxy groups make AlOC-69 an ideal molecular carrier model and provide a basis for studying its structure-activity *** formation energy(-0.76eV)and stable Mo-0 bonds indicate that Mo_(3)can be stabilized on the Al_(10)O_(10)***,N_(2)has fully activated due to the strong interaction between the p-orbital of N and the d-orbital of *** low limiting potential(-0.28V)emerges that Mo_(3)@Al_(10)O_(10)has ideal catalytic activity and *** research provides a promising catalyst model and an understanding of its catalytic process at the atomic level,providing a new approach for the co-design of catalyst and carrierin NRR.

关键词： Nitrogen reduction reaction Hydrogen evolution reaction Electrocatalysts Densityfunctional theory Aluminum-pyrazolering Metal catalyst

Enhancing hydrogen evolution of MoS_(2) basal planes by combining single-boron catalyst and compressive strain

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Frontiers of physics 2020年第6期15卷 1-12页

作者： Zhitao Cui Wei Du Chengwei Xiao qiaohong li Rongjian Sa Chenghua Sun Zuju Ma School of Environmental and Materials Engineering Yantai UniversityYantai 264005China School of Materials Science and Engineering Anhui University of TechnologyMaanshan 243002China State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China Institute of Oceanography Ocean CollegeMinjiang UniversityFuzhou 350108China Department of Chemistry and Biotechnology Faculty of ScienceEngineering&TechnologySwinburne University of TechnologyHawthornVIC 3122Australia

M0 S2 is a promising candidate for hydrogen evolution reaction(HER),while its active sites are mainly distributed on the edge sites rather than the basal plane ***,a strategy to overcome the inertness of the M0 S2 basal surface and achieve high HER activity by combining single-boron catalyst and compressive strain was reported through density functional theory(DFT)*** ab initio molecular dynamics(AIMD)simulation on B@MoS2 suggests high thermodynamic and kinetic *** found that the rather strong adsorption of hydrogen by B@MoS2 can be alleviated by stress *** optimal stress of -7%can achieve a nearly zero value of △Gh(〜-0.084 eV),which is close to that of the ideal Pt-SACs for *** novel HER activity is attributed to(i)the Bdoping brings the active site to the basal plane of M0 S2 and reduces the band-gap,thereby increasing the conductivity;(ii)the compressive stress regulates the number of charge transfer between(H)-(B)-(MoS2),weakening the adsorption energy of hydrogen on B@***,we constructed a SiN/B@MoS2 heterojunction,which introduces an 8.6%compressive stress for B@MoS2 and yields an ideal AGh-This work provides an effective means to achieve high intrinsic HER activity for M0 S2.

关键词： M0S2 stress engineering single-atom catalyst HER charge transfer DFT heteroj unctions

Mobility,Constraint Singularity and Isotropy of the 3-R Translational Parallel Mechanism

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Chinese Journal of Mechanical Engineering 2009年第6期22卷 841-848页

作者： CHEN qiaohong li Qinchuan WU Chuanyu li Yi Provincial Key Laboratory of Modern Textile Machinery Zhejiang Sci-Tech University Hangzhou 310018 China

The non-overconstrained 3-degrees of freedom（DOF） translational parallel mechanism（TPM） has received much attention due to its advantages in reduced cost of fabrication and assembly. Researches are being conducted in the area of type synthesis, kinematic analysis and dimensional synthesis. Mobility, constraint singularity and isotropy of a 3-PRRRR non-overconstrained TPM are studied, where P denote the prismatic pair, R the revolute pair and the overline indicates the same axis direction of the kinematic pair The different arrangements of the three limbs affect the kinematic performance of this kind of TPM. First, the mobility analysis, actuation selection, and the constraint singularity of the general 3-PRRRR TPM are conducted based on screw theory. For a general 3-PRRRR TPM, the three prismatic pairs cannot be chosen as actuators and two kinds of constraint singularities are identified. In the first constraint singularity, the moving platform has four instantaneous DOFs. In the second constraint singularity, the moving platform has five instantaneous DOFs. Then, an orthogonal 3-PRRRR TPM is proposed, which can be actuated by three prismatic pairs and has no constraint singularities. Further, the forward and inverse kinematic analysis of the orthogonal TPM are presented. The input-output equations of the orthogonal TPM are totally decoupled. The full isotropy of the orthogonal TPM is proved by establishing the Jacobian matrix , which is an identity 3x3 diagonal matrix in the whole workspace. The orthogonal 3-PRRRR TPM has great potential in application like fast pick-and-place manipulator, parallel machine and micro-motion manipulator.

关键词： parallel manipulator kinematics screw theory

TM_(3)(TM=V,Fe,Mo,W)single-cluster catalyst confined on porous BN for electrocatalytic nitrogen reduction

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Journal of Materials Science & Technology 2022年第13期108卷 46-53页

作者： Shuaishuai Gao Zuju Ma Chengwei Xiao Zhitao Cui Wei Du Xueqin Sun qiaohong li Rongjian Sa Chenghua Sun School of Environmental and Materials Engineering Yantai UniversityYantai 264005China School of Materials Science and Engineering Anhui University of TechnologyMaanshan 243002China State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China Institute of Oceanography Ocean CollegeMinjiang UniversityFuzhou 350108China College of Chemical Engineering and Energy Technology Dongguan University of TechnologyDongguan 523808China Department of Chemistry and Biotechnology Faculty of ScienceEngineering&TechnologySwinburne University of TechnologyHawthornVIC 3122Australia

Confined metal clusters as sub-nanometer reactors for electrocatalytic N_(2) reduction reaction(eNRR)have received increasing attention due to the unique metal-metal interaction and higher activity than singleatom ***,the inspiration of the superior capacitance and unique microenvironment with regular surface cavities of the porous boron nitride(p-BN)nanosheets,we systematically studied the catalytic activity for NRR of transition-metal single-clusters in the triplet form(V_(3),Fe_(3),Mo_(3) and W_(3))confined in the surface cavities of the p-BN sheets by spin-polarized density functional theory(DFT)*** a two-step screening strategy,Mo_(3)@p-BN was found to have high catalytic activity and selectivity with a rather low limiting potential(-0.34 V)for the *** anchored Mo_(3) singlecluster can be stably embedded on the surface cavities of the substrate preventing the diffusion of the active Mo *** importantly,the Mo atoms in the Mo_(3) single-cluster would act as“cache”to accelerate electron transfer between active metal centers and nitrogen-containing intermediates via the intimate Mo-Mo *** cooperation of Mo atoms can also provide a large number of occupied and unoccupied d orbitals to make the"donation-backdonation"mechanism more *** work not only provides a quite promising electrocatalyst for NRR,but also brings new insights into the rational design of triple-atom NRR catalysts.

关键词： Electrocatalytic N_(2)reduction Density functional theory Single-cluster Porous boron nitride

Mechanism Insights into Second-Order Nonlinear Optical Responses of Gold（Ⅰ） Metal Clusters

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Mechanism Insights into Second-Order Nonlinear Optical Respo...

An efficient front-tracking solver for thermocapillary migration simulations

中国化学会第十二届全国量子化学会议

作者： li qiaohong Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences

We present the first-principle calculations on the electronic excitations and second-order properties of a series of Gold（Ⅰ）Metal Clusters,[Au Hyp2]-（Hyp=Si（Si Me3）3）,[Au2Hyp3]-and[Au4Hyp2Dis2]2-（Dis=Si（Si Me3）2）in the framework of density functional theory（DFT）.The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic *** studies pointed out that the dominant microscopic mechanism for the second-order response of the organometallic chromophores lies in the charge transfers between the metal centers and coordination ligands（MLCT/LMCT）[1,2],and the metal-inductive ligand-to-ligand charge transfers（LLCT）or intra-ligand charge transfers（ILCT）[3,4].Recently some evidences show the significant contribution to the optical nonlinearities of the direct metal–metal interaction of inorganic polynuclear metal clusters[5].The multiple CT processes are responsible to the origin of the second-order response of the three models in which the MMCT process is confirmed with the positive contribution to globalβvalue in gold metal clusters.

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An efficient front-tracking solver for thermocapillary migra...

Prized edible Asian mushrooms: ecology, conservation and sustainability

中国力学大会——2013

作者： li qiaohong Yin Zhaohua Key Laboratory of Microgravity Institute of MechanicsChinese Academy of Sciences

An efficient numerical scheme with the front-tracking strategy is presented to investigate the thermocapiUary migration of *** speed bottleneck of current simulations,especially when the Marangoni number(Ma) is large,is caused by the resulted non-separable elliptic *** Fourier transform is adopted to solve the standard Poisson equation(Tri-FFT),and the non-separable elliptic equations are solved in a hybrid pack-

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Fungal Diversity 2012年第5期56卷 31-47页

作者： Peter E.Mortimer Samantha C.Karunarathna qiaohong li Heng Gui Xueqing Yang Xuefei Yang Jun He Lei Ye Jiayu Guo Huili li Phongeun Sysouphanthong Dequn Zhou Jianchu Xu Kevin D.Hyde Key Laboratory of Biodiversity and Biogeography Kunming Institute of BotanyChinese Academy of SciencesKunming 650201China World Agroforestry Centre East Asia132 Lanhei RoadKunming 650201China Institute of Excellence in Fungal Research Mae Fah Luang UniversityChiang Rai 57100Thailand School of Science Mae Fah Luang UniversityChiang Rai 57100Thailand Mushroom Research Foundation 128 M.3 Ban Pa Deng T.Pa PaeA.Mae TaengChiang Mai 50150Thailand Centre for Mountain Ecosystem Studies Kunming Institute of BotanyChinese Academy of Sciences650201KunmingChina Faculty of Environmental Science and Engineering Kunming University of Science and Technology68 Wenchang RoadYieryi StreetYunnan Province Kunming 650093China

Mushrooms can be found in forests worldwide and have long been exploited as resources in developed economies because of their important agro-industrial,medicinal and commercial *** less developed countries,such as those within the Greater Mekong Subregion,wild harvesting and mushroom cultivation provides a much-needed alternative source of income for rural ***,this has led to over-harvesting and ultimately environmental degradation in certain areas,thus management guidelines allowing for a more sustained approach to the use of wild mushrooms is *** article addresses a selection of the most popular and highly sought after edible mushrooms from Greater Mekong Subregion:Astraeus hygrometricus,Boletus edulis,Morchella conica,Ophiocordyceps sinensis,Phlebopus portentosus,Pleurotus giganteus,Termitomyces eurhizus,Thelephora ganbajun,Tricholoma matsuake,and Tuber indicum in terms of value,ecology and *** greatest threat to these and many other mushroom species is that of habitat loss and over-harvesting of wild stocks,thus,by creating awareness of these issues we wish to enable a more sustainable use of these natural *** our paper provides baseline data for these fungi so that future monitoring can establish the effects of continued harvesting on mushroom populations and the related host species.

关键词： Mushroom species Greater Mekong Sub-region Medicinal foods Non-timber forest products

Evaluation of Interactions between Urokinase Plasminogen and Inhibitors Using Free Energy Calculation

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Evaluation of Interactions between Urokinase Plasminogen and...

中国化学会第十二届全国量子化学会议

作者： Rongjian Sa liang Fang Mingdong Huang qiaohong li Kechen Wu State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter

The binding modes of urokinase-type plasminogen activator（u PA）with five inhibitors（1-（7-Sulfonamidoisoquinolinyl）guanidine derivatives）were predicted based on molecular dynamic ***/PBSA free energy calculations and MM/GBSA free energy decomposition analyses were performed on the studied *** calculated binding free energies are in reasonable agreement with the experimental *** decomposition analyses of the free energy elucidate the different energy contributions of some structurally important residues of the protein-ligand interactions in each *** results indicate that the inhibitors mainly interact with the S1 pocket of u PA,wherein the hydrogen-bonds and the interactions between guanidines and the corresponding residues play an important ***,hydrogen bond analyses show the water-mediated hydrogen-bond network near the S1 pocket between u PA and the ligand probably leads to excellent selectivity of these inhibitors on u PA.

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噬菌体治疗骨科细菌感染的研究进展

昆明理工大学学报（自然科学版） 2024年第4期49卷 221-227页

作者：季秀玲李乔红吴颖李海燕昆明理工大学基础医学院云南昆明650500 云南省第一人民医院急诊创伤外科云南昆明650032 云南省第一人民医院皮肤科云南昆明650032

抗生素在治疗感染性疾病中扮演重要角色,但随着抗生素药物长期过度地使用及误用,导致了全球抗生素耐药性危机,为临床感染治疗带来了挑战.高度的宿主特异性、高杀菌活性及良好的生物安全性,使得感染细菌的病毒--—噬菌体成为一种天然的... 详细信息

抗生素在治疗感染性疾病中扮演重要角色,但随着抗生素药物长期过度地使用及误用,导致了全球抗生素耐药性危机,为临床感染治疗带来了挑战.高度的宿主特异性、高杀菌活性及良好的生物安全性,使得感染细菌的病毒--—噬菌体成为一种天然的替代抗生素的抗菌剂,噬菌体对抗多重耐药菌的特性引起了人们的广泛关注.感染是骨科手术中严重的并发症之一,骨科感染导致患者发病率和医疗费用显著增加.通过概述噬菌体治疗的优势、噬菌体治疗在骨科感染疾病中的应用以及噬菌体治疗面临的挑战,为骨科感染疾病的辅助新疗法--—噬菌体治疗提供一个新的视角.

关键词：噬菌体感染植入物骨髓炎关节假体周围感染