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Surface reconstruction and structural transformation of twodimensional Ni-Fe MOFs for oxygen evolution in seawater media

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Nano Research 2024年第4期17卷 2429-2437页

作者： Liyuan Xiao Xue bai Jingyi Han Tianmi Tang Siyu Chen Hui Qi Changmin Hou fuquan bai Zhenlu Wang Jingqi Guan Institute of Physical Chemistry College of ChemistryJilin UniversityChangchun 130021China The Second Hospital of Jilin University Changchun 130021China State Key Laboratory of Inorganic Synthesis and Preparative Chemistry College of ChemistryJilin UniversityChangchun 130012China Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryCollege of ChemistryChangchun 130023China

As a four-electron transfer reaction,oxygen evolution reaction(OER)is limited by large overpotential and slow ***,we in-situ synthesized two-dimensional(2D)Ni-Fe metal-organic framework nanosheets on nickel foam(NixFe-TPA/NF,TPA=terephthalic acid)for oxygen evolution in alkaline and alkaline seawater *** 1 M KOH,Ni3Fe-TPA/NF shows a low overpotential(η10)of 189 mV at 10 mA·cm^(-2) and an ultra-low overpotential of only 260 mV at 500 mA·cm^(-2).In alkaline seawater,Ni3Fe-TPA/NF still provides impressive OER performance,with anη10 of 265 ***-situ Raman characterization results show that the phase transition occurs during the OER,and Ni3FeOOH with more oxygen vacancies is in-situ formed,reducing the OER energy *** functional theory(DFT)reveals that the synergy between Ni and Fe reduces the energy barrier and accelerates the rate-determining *** addition,the ultra-thin 2D sheet structure and the close combination of Ni3FeOOH and highly conductive NF support ensure the high catalytic OER ***,the surface reconstruction and structural modification strategy can be used to design and prepare high-performance OER electrocatalysts for energy-related applications.

关键词： density functional theory(DFT)calculation Ni3FeOOH oxygen evolution reaction seawater electrolysis surface reconstruction

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雄性不育性的应用及其在高考试题中对核心素养的考查形式分析

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生物学通报 2024年第6期59卷 75-78页

作者：白付全曲靖市第二中学云南曲靖655000

雄性不育性普遍存在于植物界,它的优点是省去了人工去雄的操作,能有效提高杂种子一代种子的纯度,利用雄性不育性进行育种,具有明显的优势和作用。水稻杂种优势的研究,历经“三系法”“两系法”和“第三代”杂交水稻的3个发展阶段,这些... 详细信息

雄性不育性普遍存在于植物界,它的优点是省去了人工去雄的操作,能有效提高杂种子一代种子的纯度,利用雄性不育性进行育种,具有明显的优势和作用。水稻杂种优势的研究,历经“三系法”“两系法”和“第三代”杂交水稻的3个发展阶段,这些方法的本质都是利用雄性不育系来生产种子。本文着重阐述雄性不育性的原理、分类及其在生物育种中的应用,结合高考题的考查方式,具体分析其对生物学学科核心素养的考查形式,展望多种育种原理在高考中的考查形式和考查前景。

关键词：雄性不育性育种杂种优势高考

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环金属配体Ir(Ⅲ)配合物结构、光谱和量子效率的理论研究

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高等学校化学学报 2024年第4期45卷 78-86页

作者：聂建航王天奇金丽张建坡张红星白福全吉林化工学院化学与制药工程学院吉林132022 吉林大学化学学院理论化学研究所纳米微结构化学国际联合研究实验室长春130023

对一类环金属Ir(Ⅲ)[(C^N)_(2)Ir(A^A)]配合物[C^N=ptaz(1,2,4),mhtz(3),ptaz=3,4,5-三苯基-4H-1,2,4-三唑,mhtz=1,3-双甲基-5-苯基-1H-1,2,4-三唑;A^A=pzpy(1),npzpy(2,3),bicb(4),pzpy=2-(1H-吡唑-1-基)吡啶,npzpy=4-二甲基氨基-2-(1H-吡唑-1-基)吡啶,bicb=3,3′-亚甲基双(1-甲基-1H-咪唑-2-亚基)]的结构、光谱特征和磷光量子效率进行了理论研究.计算方法探究表明,基于B3LYP泛函优化的基态结构和单激发组态相互作用(CIS)方法得到的激发态结构计算的吸收和发射光谱更准确.配合物1~4的最低吸收峰和发射峰分别位于408,376,382,365 nm和503,506,468,511 nm处,其HOMOs主要由金属和C^N配体占据,而配合物1~3的LUMOs由A^A配体的π反键轨道组成,配合物4的LUMO存在于C^N配体上.因此,配合物4的最低吸收峰和发射峰具有与配合物1~3不同的金属到配体和配体内部(MLCT/ILCT)的混合跃迁性质,非共轭N^N配体的引入显著消弱了其在跃迁过程中的贡献程度.配合物1~4的量子效率取决于非辐射跃迁速率常数k_(nr),这与它们重组能的贡献[4569 cm^(-1)(3)>2583 cm^(-1)(1)>1232 cm^(-1)(2)>975 cm^(-1)(4)]相一致,表明主配体的体积和辅助配体的共轭能力都能影响配合物的磷光量子效率.

关键词：环金属铱(Ⅲ)配合物电子结构光谱特征量子效率

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Theoretical Studies on the Dihydrogen Bonding Between Shortchain Hydrocarbon and Magnesium Hydride

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Chemical Research in Chinese Universities 2014年第5期30卷 831-836页

作者： LI Li bai fuquan ZHANG Hongxing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China

The C--H…H dihydrogen-bonded complexes of methane, ethylene, acetylene, and their derivatives with magnesium hydride were systematically investigated at MP2/aug-cc-PVTZ level. The results confirm that the strength of dihydrogen bonding increases in the following order of proton donors： C（sp3）-H〈C（sp2）-H〈C（sp）-H and chlorine substituents enhance the C-H…H interaction. In the majority of the complexes with a cyclic structure, the Mg-H proton-accepting bond is more sensitive to the surroundings than C-H proton-donating bond. The nature of the electrostatic interaction in these C-H…H dihydrogen bonds was also unveiled by means of the atoms in mo- lecules（AIM） analysis. The natural bond orbital（NBO） analysis suggests that the charge transfer in the cyclic com- plexes is characteristic of dual-channel. The direction of the net charge transfer in the cyclic complexes is contrary to that previously found in dihydrogen bonded systems.

关键词： Dihydrogen bond Atom in molecule(AIM) theory Bond critical point Natural bond orbital(NBO) Chargetransfer

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Effects of Electron Donating Ability of Substituents and Molecular Conjugation on the Electronic Structures of Organic Radicals

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Chemical Research in Chinese Universities 2023年第2期39卷 202-207页

作者： LI Pengyuan FENG Lu LI Guangyue bai fuquan International Joint Research Laboratory of Nano-Micro Architecture Chemistry Institute of Theoretical Chemistry and College of ChemistryJilin UniversityChangchun130021P.R.China College of Chemical Engineering North China University of Science and TechnologyTangshan063210P.R.China International Innovation Center for Forest Chemicals and Materials Nanjing Forestry UniversityNanjing210037P.R.China

The geometries and electronic structures of a series of electron donor-acceptor radical molecules have been studied *** computational results show that the introduction of substituents with strong electron donating ability into tri-(2,4,6-trichlorophenyl)methyl(TTM)radicals enables the radical molecules to form the non-Aufbau electronic *** difficulty of forming the non-Aufbau electronic structure decreases with the enhancement of the electron donating ability of the substituent,but the expansion of the molecular conjugated system is not conducive to the *** hybridization of different fragments in molecular orbitals results in the disproportionation of orbital energy level and forms a staggered energy level *** electronic structure of radical molecules can be adjusted by substituents and molecular skeleton profoundly,which is a very effective means for molecular design.

关键词： Radical emitter Non-Aufbau electronic structure Molecular orbital characteristics Density functional theory and time-dependent density functional theory(DFT and TDDFT)

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Does the molecular structure of CaH_2 affect the dihydrogen bonding in CaH_2 HY(Y = CH_3,C_2H_3,C_2 H,CN,and NC) complexes? A quantum chemistry study using MP2 and B3LYP methods

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Science China Chemistry 2012年第2期55卷 262-269页

作者： FENG Lu bai fuquan WU Yang ZHANG HongXing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130023 China College of Chemistry Liaoning University Shenyang 110036 China

Second-order Maller-Plesset （MP2） and density functional theory （DFT） calculations have been carried out in order to inves- tigate the structures and properties of dihydrogen-bonded CaH2...HY （Y = CH3, C2H3, C2H, CN, and NC） complexes. Our cal- culations revealed two possible structures for Call2 in CaH2..,HY complexes： linear （I） and bent （II）. The bond lengths, interac- tion energies, and strengths for H...H interactions obtained by both MP2 and B3LYP methods are quite close to each other. It was found that the interaction energy decreases with increasing electron density at the Ca-H bond critical point. At- om-in-molecule （AIM） results show that for all of Ca-H...H-Y interactions considered here, the Laplacian of the electron densi- ty at the H--.H bond critical point is positive, indicating the electrostatic nature of these Ca-H...H-Y dihydrogen bonded systems.

关键词： dihydrogen bond interaction energy NBO AIM theory bond critical point

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DFT/TDDFT investigation on bis-cyclometalated alkynylgold(Ⅲ)complex: Comparison of absorption and emission properties

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Science China Chemistry 2013年第5期56卷 641-647页

作者： LI LeiJiao bai fuquan ZHANG HongXing LI HuiYing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Jilin Institute of Chemical Technology College of Computer Science and Technology Jilin University

absorption and phosphorescent mechanism of three Au（III） complexes, Au（2,5-F2C6H3-C^CAC）（C = C-C6H4N（C6Hs）2 [Au25FPh], Au（3,5-F2C6Ha-CACAC）（C=C-C6H4N（C6Hs）2 [Au35FPh], and Au（3,5-F2C6H3-CAC^C）（C=C-C6H4N（1H- indole）2 [Au35FID], are calculated and compared using density functional theory （DFT） and time-dependent DFT （TDDFT）. The calculated results reveal that enlarging the center CACAC ligand will result in the enhanced LMCT participation. This theoretical contribution allows design of new Au（III） complexes with higher phosphorescence efficiency.

关键词： Gold(Ⅲ) absorption phosphorescence density functional calculations

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Accurate Control of Deuterated Locations and Amount of Deep Blue Ir（dfpypy）epic for Phosphorescent Efficiency Enhancement： Evaluations from Theoretical Aspect

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Chemical Research in Chinese Universities 2018年第5期34卷 781-785页

作者： MA Xiaoyu WANG Yu FAN Yong bai fuquan XU Jianing College of Chemistry Jilin University Changehun 130012 P. R. China International Joint Research Laboratory of Nano-micro Architecture Chemistry Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China

A well-known deep-blue emitting iridium（III） complex was selected for deuterium isotope effect evalua- tion, both on deuterated locations and numbers, through theoretical investigation. It was revealed that the containment of the d site deuteriation of ancillary ligand picolinate enabled the non-radiative deactivation process to be repessed, and thereby improving the quantum efficiency through such a simple and controllable approach.

关键词： Organic light-emitting diode(OLED) Ir(Ⅲ) complex Time-dependent density functional theory(TD-DFT) Excited state Deuteriafion strategy

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Theoretical studies of the structures and spectroscopic properties of the photoelectrochemical cell ruthenium sensitizers,C101 and J13

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Science China Chemistry 2012年第3期55卷 398-408页

作者： CHEN Jie bai fuquan WANG Jian SUN Lei PAN QingJiang ZHANG HongXing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin UniversityChangchun 130023China Key Laboratory of Functional Inorganic Material Chemistry of Education Ministry School of Chemistry&Materials Science Heilongjiang UniversityHarbin 150080China

A variety of heteroleptic ruthenium sensitizers have been engineered and synthesized because of their higher light-harvesting efficiency and lower charge-recombination possibility than the well known homoleptic N3 dye. As such, a great deal of atten- tion has been focused on sensitizers with the general formula Ru（ancillary-ligand）（anchoring-ligand）（NCS）2, among which important examples are Ru（4,4＇-bis（5-hexylthiophen-2-yl）-2,2＇-bipyridine）（4,4＇-carboxylic acid-4＇-2,2＇-bipyridine）（NCS）2 （C101） and Ru（N-（4-butoxyphenyl）-N-2-pyridinyl-2-pyridinamine）（4,4＇-carboxylic acid-4＇-2,2＇-bipyridine）（NCS）2 （J13）. In order to simulate experimental conditions with different pH values, the photosensitizing processes of these sensitizers pos- sessing different degrees of deprotonation （2I-I, lit to OH） have been explored theoretically in this work. Their ground/excited state geometries, electronic structures and spectroscopic properties are first calculated using density functional theory （DFT） and time-dependent DFT （TDDFT）. The absorption and emission spectra of all the complexes in acetonitrile solution are also predicted at the TDDFT （B3LYP） level. The calculated results show that the ancillary ligand contributes to the molecular or- bital （MO） energy levels and absorption transitions. It is intriguing to observe that the introduction of a thiophene group into the ancillary ligand leads directly to the increased energy of the absorption transitions in the 380-450 nm region. The calcula- tions reveal that although deprotonation destabilizes the overall frontier MOs of the chromophores, it tends to exert a greater influence on the unoccupied orbitals than on the occupied orbitals. Consequently, an obvious blue shift was observed for the absorptions and emissions in going from 21-1, 1H to OH. Finally, the optimal degree of deprotonation for C101 and J13 has al- so been evaluated, which is expected to lead to further improvements in the performance of dye-sensitized solar cells （DS

关键词： DSSCs heteroleptic ruthenium sensitizers excited state TDDFT calculations

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Eutectic-derived synthesis of hierarchically nanoporous copper for electrochemical actuation and solar steam generation

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Nano Research 2024年第3期17卷 2011-2018页

作者： Qingguo bai Yan Wang fuquan Tan Zhonghua Zhang Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials(Ministry of Education) School of Materials Science and EngineeringShandong UniversityJingshi Road 17923Jinan 250061China School of Applied Physics and Materials Wuyi UniversityDongcheng Village 22Jiangmen 529020China School of Materials Science and Engineering University of JinanWest Road of Nan Xinzhuang 336Jinan 250022China

The utilization of nanoporous copper(np-Cu)as a metallic actuator has gained attention in recent years due to its cost-effectiveness in comparison to other precious *** this,the enhancement of np-Cu’s actuation performance remains a challenge due to limitations in its strain amplitude and actuation ***,np-Cu has been deemed as a promising material for solar absorption due to its localized surface plasmon resonance ***,practical applications such as solar steam generators(SSGs)utilizing np-Cu have yet to be *** this study,we present the development of hierarchically nanoporous copper(HNC)through the dealloying of a eutectic Al-Cu *** hierarchical structure of the HNC features a combination of ordered flat channels and randomly distributed continuous nanopores,which work in synergy to improve actuation *** ordered flat channels,with a sub-micron scale,facilitate rapid mass transport of electrolyte ions,while the nano-sized continuous pores,due to their large specific surface area,enhance the induced *** results indicate that the HNC exhibits improved actuation performance,with a two times increase in both strain amplitude and rate in comparison to other reported ***,the HNC,for the first time,showcases excellent solar steam generation capabilities,with an evaporation rate of 1.47 kg·m^(-2)·h^(-1) and a photothermal conversion efficiency of 92%under a light intensity of 1 kW·m^(-2),which rivals that of nanoporous gold and silver *** enhanced actuation performance and newly discovered solar steam generation properties of the HNC are attributed to its hierarchically porous structure.

关键词： eutectic alloy dealloying hierarchically nanoporous copper(HNC) actuation solar steam generation

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