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| 1 | N-doped porous graphene for carbon dioxide separation:a molecular dynamics study显示文摘Using molecular dynamics simulations,it is shown that N-doped porous graphene membrane can efficiently separate CO2from the CO2/CH4mixture.The effects of pore rim modifications,N-doping sites,initial gas pressure,and feed gas compositions on CO2separation performance of N-doped porous graphene membrane are also examined.It is found that gas permeability increases with increasing initial gas pressure or the feed gas percentages.Pore rim modifications with nitrogen atoms(pyridinic N)can significantly improve the selectivity of CO2over CH4owing to the enhanced electrostatic interactions compared to the unmodified one,and the all-N-modified pore-16 shows the highest CO2selectivity over CH4(*29).Doping N atoms on the graphene sheets(quaternary N)has little effect on the CO2selectivity.Our study demonstrates that the N-doped porous graphene is an excellent candidate for CO2separation,which may be beneficial for the realization of a low carbon society. | Qingzhong Xue Meixia Shan Yehan Tao Zilong Liu Cuicui Ling Yonggang Du | 2014 | Chinese Science Bulletin2014，59，29： | 3 |
| 2 | Fabrication of carbon nanotube/graphene core/shell nanostructures on SiO_2 substrates using organic solvents:A molecular dynamics study显示文摘Using molecular mechanics and molecular dynamics simulations,we demonstrate that it is difficult to fabricate single-walled carbon nanotube (SWNT)/carbon nanoscroll (CNS) core/shell nanostructures on solid substrates because of the strong interaction between the graphene (GN) and the substrate.We propose an effective way to reduce the interaction between the GN and the substrate;SWNT/CNS core/shell nanostructures can be fabricated easily on SiO2 substrates by exploiting the volatilization of organic solvents,and inducement with SWNTs.These SWNT/CNS core/shell nanostructures on SiO2 substrates have the potential to be applied in telecom network transmission,or as electronic components in apparatuses such as microcircuit interconnects,nanoelectronics devices,heterojunctions,or sensors. | LING CuiCui XUE QingZhong JING NuanNuan | 2012 | Chinese Science Bulletin2012，57，23： | 2 |
| 3 | Remarkable improvement of cyclic stability in Li-O2 batteries using ruthenocene as a redox mediator显示文摘Nonaqueous Li-O2 batteries attract attention for their theoretical specific energy density.However,due to the difficulty of decomposition of Li2 O2,Li-O2 batteries have high charge overpotential and poor cycling life.So all kinds of catalysts have been studied on the cathode.Compared to heterogeneous solid catalysts,soluble catalysts achieve faster and more effective transport of electrons by reversible redox pairs.Here,we first report ruthenocene(Ruc) as a mobile redox mediator in a Li-O2 battery.0.01 mol/L Ruc in the electrolyte effectively reduces the charging voltage by 610 mV.Additionally,Ruc greatly increases the cycling life by four-fold(up to 83 cycles) with a simple ketjen black(KB) cathode.The results of SEM,XPS and XRD confirm that less discharge product residue accumulated after recharge.To verify the reaction mechanisms of the mediato r,free energy profiles of the possible reaction pathways based on DFT are provided. | Cuicui Zhu Yiping Wang Ling Shuai Yizhao Tang Ming Qiu Jian Xie Jia Liu Wen Wen Hengquan Chen Suifei Nan Mei Dou Qinggang He | 2020 | Chinese Chemical Letters2020，31，7： | 1 |
| 4 | Hydrogen storage and release by bending carbon nanotubes显示文摘 | Liu Zilong Xue Qingzhong Ling Cuicui | 2013 | Computational Mater Sci2013，68，： | 1 |
| 5 | Boron-assisted growth of silica nanowire arrays and silica microflowers for bendable capacitor application显示文摘Aligned silica nanowire arrays and silica microflowers were fabricated using boron as the catalyst and under the flow N2 gas. The obtained product had no catalyst contamination. And silica nanowires had long lengths of a few hundreds. The growth of nanowire arrays and microflowers was explained using mechanism. Parallel-plate capacitors using silica nanowire mat as the dielectric were fabricated. The silica nanowire capacitor shows a specific capacitance of 0.24 n F/cm^2 at the frequency of 100 Hz. The capacitor is not monotone changing with the frequency. The measurement of mechanical properties shows that the tunneling current increases along with an increase in bending angle of the capacitor. | Cuicui Zhuang Ling Li Yang Liu Chuncheng Ban Xiaowei Liu | 2018 | Chinese Chemical Letters2018，29，6： | 0 |
| 6 | Theoretical Studies on the Electronic Structure of Nano-graphenes for Applications in Nonlinear Optics显示文摘In this work,azulene is introduced into nano-graphene with coronene center to enhance the second-order nonlinear optical(NLO)properties.The sum-over-states(SOS)model based calculations demonstrate that dipolar contributions are larger than octupolar contributions to the static first hyperpolarizability(〈β0〉)in most nano-graphenes except those with high symmetry(e.g.,a C2v nano-graphene has octupolar contributionsΦJ=3 up to 59.0%of the〈β0〉).Nano-graphenes containing two parallel orientating azulenes(i.e.,Out-P and Out-Ps)have large dipole moments,while their ground state is triplet.Introducing B/N/BN atoms into the positions with a high spin density transfers the ground state of Out-P and Out-Ps to closed-shell singlet,and the Out-Ps-2N has a large〈β0〉of 1621.67×10−30 esu.Further addition of an electron donor(NH2)at the pentagon end enhances the〈β0〉to 1906.22×10−30 esu.The two-dimensional second-order NLO spectra predicted by using the SOS model find strong sum frequency generations and difference frequency generations,especially in the near-infrared and visible regions.The strategies to stabilize the electronic structure and improve the NLO properties of azulene-defect carbon nanomaterials are proposed,and those strategies to engineer nano-graphenes to be semiconducting while maintaining theπ-framework are exten-dable to other similar systems. | CHEN Kaichun ZHENG Xuelian YANG Cuicui TIAN Wei Quan LI Weiqi YANG Ling | 2022 | Chemical Research in Chinese Universities2022，38，2： | 0 |
| 7 | Promoting effect of FeOx addition on the mechanochemically prepared vanadium-based catalyst for real PCDD/Fs removal and mechanism insight显示文摘Industrial-use VOx-based catalysts usually have a higher active temperature window (>250-300℃),which becomes a“bottleneck”for the practical application of PCDD/Fs catalytic degradation technology.In this work,VO_(x)-FeO_(x)/TiO_(2) catalyst prepared via mechanochemically method was investigated for the catalytic removal of PCDD/Fs.The removal efficiency of 1,2-DCBz,pure PCDD/Fs gas generated in the lab,PCDD/Fs from actual fue gas,long-term were studied,and the degradation mechanism was explored using FTIR and TOFMS.The degradation efficiency of 1,2-DCBz and PCDD/Fs on VO_(x)-FeO_(x)/TiO_(2) were higher than that of VO_(x)/TiO_(2)catalyst,and the optimal FeOx addition ratio was 3 wt.%.The characterization results show that the addition of FeOx can effectively improve the pore structure,surface acidity,and VOx dispersion of the catalyst,thus contributing to increasing the V^(5+)content and surface-active oxygen,which is conducive to the improvement of adsorption and redox performance of the catalyst.Under the actual MSWI (municipal solid waste incineration)fue gas,the PCDD/Fs removal efficiency over VTi-3Fe-MC maintained long-term stability,higher than 85%for 240 min.This result was not significantly reduced compared with the data obtained in the laboratory.According to the analysis results of intermediate products by FTIR and GC-TOFMS,it can be inferred that the epoxidation fracture of benzene ring is the rate-limiting step of dioxin catalytic degradation reaction.This work gives an in-depth view into the PCDD/Fs removal over VO_(x)-FeO_(x)/TiO_(2) catalysts and could provide guidelines for the rational design of reliable catalysts for industrial applications. | Minghui Tang Ling Wang Hongxian Li Xinlei Huang Cuicui Du Shengyong Lu | 2024 | Journal of Environmental Sciences2024，，3： | 0 |
| 8 | Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units显示文摘The current study has obtained excellent potential nonlinear optical(NLO)materials by combining density functional theory methods with sum-over-states model to predict the second order NLO properties of helical graphene nanoribbons(HGNs)through introducing azulene defects or/and BN units.The introduction of these functional groups deforms the pristine HGN(compression or tension)and enhances obviously the static first hyperpolarizability(〈β0〉)of system by up to two orders of magnitude.The tensor components along the helical axis of HGNs play a dominant role in the total〈β0〉.The azulene defects and the BN units polarize the pristine HGN to different degrees,and the azulenes and contiguous benzenes are involved in the major electron excitations with significant contributions to〈β0〉but the BN units are not.The BN-doped chiral HGNs have good kinetic stability and strong second order NLO properties(6.84×10^(5)×10^(−30) esu),and can be a potential candidate of high-performance second order NLO materials.The predicted two-dimensional second order NLO spectra provide useful information for further exploration of those helicenes for electro-optic applications. | ZHENG Xuelian LIU Ling YANG Cuicui HE Yuanyuan CHEN Jiu TIAN Wei Quan | 2022 | Chemical Research in Chinese Universities2022，38，4： | 0 |
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