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| 1 | Electron-withdrawing functional ligand promotes CO2 reduction catalysis in single atom catalyst显示文摘Electrochemical carbon dioxide reduction reaction (CO2RR) powered by renewable electricity offers an attractive approach to reduce carbon emission and at the same time produce valuable chemicals/fuels.To design efficient CO2 reduction electrocatalyst,it is important to understand the structure-activity relationship.Herein,we design a series of single Co atoms electrocatalysts with well-defined active sites electronic structures,which exhibit outstanding CO2RR activity with controllable selectivity to CO.Experimental and density functional theory (DFT) calculation studies show that introducing nitro (amino) ligand next to single Co atom catalytic center with electron-withdrawing (electron-donating) capability favors (hinders) CO2 reduction catalysis.This work provides an in-depth understanding of how functional ligand affects the splitting of transition metal 3d electron orbital,thereby changing the electron transfer from transition metal active site to CO2,which is closely related to the Gibbs free energy of the rate-determining step (CO2+e^-+*→*CO2^-). | Xinyi Ren Song Liu Huicong Li Jie Ding Linghui Liu Zhichong Kuang Ling Li Hongbin Yang Fuquan Bai Yanqiang Huang Tao Zhang Bin Liu | 2020 | Science China Chemistry2020，63，12： | 3 |
| 2 | Effects of infusing milk precursors into the artery on rumen fermentation in lactating cows显示文摘This experiment was conducted to investigate the effects of infusing milk precursors into the external pudic artery on rumen fermentation in lactating dairy cows. Eight multiparous Holstein cows were randomly assigned to Group A(experimental group) and Group B(control group) with 4 cows each. A2×4 complex factor crossover design was used. Cows in Group A were fed corn straw as the only roughage, and cows in Group B were fed mixed roughage. The experiment was divided into two periods.In the first period, cows in Group A, received treatments: 1) a basal infusate as a control(CSC); 2) a milk fat precursor infusion including C16:0, C18:0, C18:1 c9, C18:2 c6, C18:3 n3, acetic acid(CSF); 3) a milk protein precursor infusion including 16 amino acids(CSA); 4) the mixed infusion of milk fat and protein precursors(CSFA). And meanwhile, cows in Group B were infused the basal infusate as a control group. In the second period, the cows in both Groups A and B were crossed over, which cows in Group A were named as Group B and the cows originally in Group B were in Group A. The experimental results showed that cows in experimental group had higher ruminal pH compared with the control, and ruminal pH in CSC, CSF, CSA were significantly higher than those in their respective control group(P < 0.05). The concentration of ammonia nitrogen(NH_3-N) was significantly higher in CSA and CSFA compared with Group B(P < 0.05). We also observed that the infusion of mixed amino acids significantly increased the bacterial protein(BCP) content in rumen(P < 0.05) and influenced the rumen acetic acid concentration as well as the acetic to propionic ratio(P < 0.05). Milk fat precursors infusion significantly affected butyric acid concentration(P < 0.05). In addition, the content of lipopolysaccharide(LPS) in CSA was significantly higher than that in the control group(P < 0.05). It is concluded that the milk precursors infused into external pudic artery caused feedback effects on ruminal fermentation under the corn straw roughage conditions. The milk protein precursor increased the ruminal pH, the contents of BCP and acetic acid, which adjust rumen fermentation and improve milk performance. | Xianjue Wang Changjin Ao Khas-Erdene Shuaiwang Liu Chen Bai Fuquan Zhang Ying Zhang Peng Gao | 2016 | Animal Nutrition2016，，2： | 3 |
| 3 | 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显示文摘Second-order M ller-Plesset(MP2) and density functional theory(DFT) calculations have been carried out in order to investigate the structures and properties of dihydrogen-bonded CaH 2 HY(Y = CH 3,C 2 H 3,C 2 H,CN,and NC) complexes.Our calculations revealed two possible structures for CaH 2 in CaH 2 HY complexes:linear(I) and bent(II).The bond lengths,interaction 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.Atom-in-molecule(AIM) results show that for all of Ca-H H-Y interactions considered here,the Laplacian of the electron density at the H H bond critical point is positive,indicating the electrostatic nature of these Ca-H H-Y dihydrogen bonded systems. | FENG Lu BAI FuQuan WU Yang ZHANG HongXing | 2012 | Science China Chemistry2012，55，2： | 3 |
| 4 | Carpel of cucumber (Cucumis sativus. L) male flowers maintains early primordia characteristics during organ development显示文摘Diclinism is not only an interesting natural phenomenon in plant kingdom, but also of significance in the yield of crops, e.g. cucumber and watermelon. Cucumber has been a model plant for studying the diclinism for decades. However, it is stili obscure how the carpel primordia of cucumber male flower undergo the developmental processes after the initiation of their development. By showing morphological alternation, metabolic activity, as well as CFL gene expression, the present study demonstrated that the carpel primordia of cucumber male flowers maintained the characteristics of primordium until anthesis, although it developed significantly slower than that of the female flowers. | YANG Lingling CHEN Min LIU Fuquan GENG Yi CHEN Chong LI Yiqin CAO Zongxun XU Zhihong BAI Shunong | 2000 | Chinese Science Bulletin2000，45，8： | 3 |
| 5 | Accurate Control of Deuterated Locations and Amount of Deep Blue Ir(dfpypy)epic for Phosphorescent Efficiency Enhancement: Evaluations from Theoretical Aspect显示文摘 | MA Xiaoyu WANG Yu FAN Yong BAI Fuquan XU Jianing | 2018 | Chemical Research in Chinese Universities2018，34，5： | 0 |
| 6 | DFT/TDDFT investigation on bis-cyclometalated alkynylgold(Ⅲ)complex: Comparison of absorption and emission properties显示文摘absorption and phosphorescent mechanism of three Au(III) complexes, Au(2,5-F2C6H3-C^C^C)(C≡C-C6H4N(C6H5)2 [Au25FPh], Au(3,5-F2C6H3-C^C^C)(C≡C-C6H4N(C6H5)2 [Au35FPh], and Au(3,5-F2C6H3-C^C^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 C^C^C ligand will result in the enhanced LMCT participation. This theoretical contribution allows design of new Au(Ⅲ) complexes with higher phosphorescence efficiency. | LI LeiJiao BAI FuQuan ZHANG HongXing LI HuiYing | 2013 | Science China Chemistry2013，56，5： | 0 |
| 7 | A Series of Pure Orange-yellow Iridium Complexes with Low Efficiency Roll-off: a Computational Study显示文摘 | SONG Mingxing HUANG Jian BAI Fuquan WANG Chunxu LIU Hongbo WANG Jin LI Dongfei QIN Zhengkun | 2016 | Chemical Research in Chinese Universities2016，32，3： | 0 |
| 8 | Eutectic-derived synthesis of hierarchically nanoporous copper for electrochemical actuation and solar steam generation显示文摘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 metals.Despite this,the enhancement of np-Cu’s actuation performance remains a challenge due to limitations in its strain amplitude and actuation rate.Additionally,np-Cu has been deemed as a promising material for solar absorption due to its localized surface plasmon resonance effect.However,practical applications such as solar steam generators(SSGs)utilizing np-Cu have yet to be documented.In this study,we present the development of hierarchically nanoporous copper(HNC)through the dealloying of a eutectic Al-Cu alloy.The hierarchical structure of the HNC features a combination of ordered flat channels and randomly distributed continuous nanopores,which work in synergy to improve actuation performance.The 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 strain.Our 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 np-Cu.Additionally,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 film.The enhanced actuation performance and newly discovered solar steam generation properties of the HNC are attributed to its hierarchically porous structure. | Qingguo Bai Yan Wang Fuquan Tan Zhonghua Zhang | 2024 | Nano Research2024，17，3： | 0 |
| 9 | Theoretical Studies on the Dihydrogen Bonding Between Shortchain Hydrocarbon and Magnesium Hydride显示文摘 | LI Li BAI Fuquan ZHANG Hongxing | 2014 | Chemical Research in Chinese Universities2014，30，5： | 0 |
| 10 | Protomer Roles in Chloroplast Chaperonin Assembly and Function显示文摘三叶绿体 CPN60 protomers (CPN60, CPN601,和 CPN602 ) 的单个角色并且他们是否并且怎么被装配进功能的 chaperonin 建筑群在 Chlamydomonas reinhardtii 被调查。包含所有三个潜在的子单元的蛋白质建筑群在 Chlamydomonas 被识别,并且他们在 Escherichia coli 的合作表示产出包含所有三个子单元(CPN6012 ) 的 oligomers 的一张同类的人口,与与 tetradecameric 结构一致的分子的重量。当 CPN60 的 homo-oligomers 能形成时,当 CPN60 是在场的, CPN602 的 homo-oligomers 乐意地面对 ATP 和另外的 protomers 被变成 hetero-oligomers 时,他们戏剧性地被减少。ATP 水解作用引起了 CPN60 oligomers 拆卸并且驱使净化的 protomers 重新组成 oligomers invitro,建议 CPN60 oligomers 的动态性质依赖于 ATP。在 5:6:3 比率的仅仅 hetero-oligomeric CPN6012,包含的 CPN60, CPN601,和 CPN602 子单元,与 GroES 机能上地合作了。CPN60 和 CPN60 子单元的联合,然而并非单个子单元在有子单元识别的 E.coli 的独自一个的、补充 GroEL 功能特性。在 Chlamydomonas 的 CPN60 子单元的下面规定导致了一个慢生长缺点和无能自造营养物质地成长,显示 CPN60 invivo 的必要角色。 | Cuicui Bai Peng Guo Qian Zhao Zongyang Lv Shijia Zhang Fei Gao Liyan Gao Yingchun Wang Zhixi Tian Jifeng Wang Fuquan Yang Cuimin Liu | 2015 | Molecular Plant2015，8，10： | 0 |
| 11 | Surface reconstruction and structural transformation of twodimensional Ni-Fe MOFs for oxygen evolution in seawater media显示文摘As a four-electron transfer reaction,oxygen evolution reaction(OER)is limited by large overpotential and slow kinetics.Here,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 electrolytes.In 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 mV.In-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 barrier.Density functional theory(DFT)reveals that the synergy between Ni and Fe reduces the energy barrier and accelerates the rate-determining step.In addition,the ultra-thin 2D sheet structure and the close combination of Ni3FeOOH and highly conductive NF support ensure the high catalytic OER activity.Therefore,the surface reconstruction and structural modification strategy can be used to design and prepare high-performance OER electrocatalysts for energy-related applications. | Liyuan Xiao Xue Bai Jingyi Han Tianmi Tang Siyu Chen Hui Qi Changmin Hou Fuquan Bai Zhenlu Wang Jingqi Guan | 2024 | Nano Research2024，17，4： | 0 |
| 12 | Effects of Electron Donating Ability of Substituents and Molecular Conjugation on the Electronic Structures of Organic Radicals显示文摘The geometries and electronic structures of a series of electron donor-acceptor radical molecules have been studied theoretically.The 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 structure.The 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 formation.The hybridization of different fragments in molecular orbitals results in the disproportionation of orbital energy level and forms a staggered energy level structure.The electronic structure of radical molecules can be adjusted by substituents and molecular skeleton profoundly,which is a very effective means for molecular design. | LI Pengyuan FENG Lu LI Guangyue BAI Fuquan | 2023 | Chemical Research in Chinese Universities2023，39，2： | 0 |
| 13 | Theoretical studies of the structures and spectroscopic properties of the photoelectrochemical cell ruthenium sensitizers,C101 and J13显示文摘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 attention 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 possessing different degrees of deprotonation (2H,1H to 0H) 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 orbital (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 calculations 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 2H,1H to 0H.Finally,the optimal degree of deprotonation for C101 and J13 has also been evaluated,which is expected to lead to further improvements in the performance of dye-sensitized solar cells (DSSCs) coated with such sensitizers. | CHEN Jie BAI FuQuan WANG Jian SUN Lei PAN QingJiang ZHANG HongXing | 2012 | Science China Chemistry2012，55，3： | 0 |
| 14 | Theoretical study of the electronic structures and spectroscopic properties of [(4'-XC≡Ctrpy)PtCl]^+ (trpy=2,2':6',2'-terpyridine;X=H,Me and Ph)显示文摘The electronic structures and spectroscopic properties of [(4'-XC≡Ctrpy)PtCl]+(trpy = 2,2':6',2″-terpyridine; X = H (1),methyl (Me) (2),and phenyl (Ph) (3) were studied by the ab initio method. The structures at the ground and excited state were optimized at the B3LYP and CIS levels,respectively. The absorption and emission spectra in the dichloromethane solution were obtained by using the TD-DFT (B3LYP) method associated with the PCM model. The molecular orbital energy of the HOMOs of 1-3 with the d(Pt),p(Cl),π(trpy),and π(XC≡C) character is sensitive to the substituents on the acetylide ligand,but that of the trpy-based LUMOs with the π*(trpy) character varies slightly. The lowest lying emission at 503 nm for 1 is mainly attributed to the 3ILCT perturbed by the 3MLCT and 3LLCT transitions,but that at 535 nm for 2,and that at 558 nm for 3 are mainly attributed to the 3LLCT perturbed by the 3ILCT and 3MLCT transitions. The different electron-donating ability of H,Me,and Ph is responsible for the differences in emission character. Moreover,the calculation results show that the phosphorescent color can be turned by adjusting the substituents. Both the lowest energy absorption and emission of 1―3 are red-shifted in the order of 1<2<3,consistent with the electron-donating of H | WANG Xin,BAI FuQuan,ZHOU Xin,LIU Tao & ZHANG HongXing State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023,China | 2009 | Science China Chemistry2009，52，12： | 0 |
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