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	1. Preparation of Iodo-Bodipy dimer as triplet photosensitizers and Application in Photooxidation and Triplet-Triplet Annihilation (TTA) Upconversion
	CUI Xiaoneng,ZHAO Jianzhang
	Chemistry 04 August 2015
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	Abstract:Iodo-boron dipyrromethene (Bis-bodipy) dimer (B-4I) was prepared as organic triplet photosensitizer for triplet-triplet annihilation (TTA) upconversion and photooxidation. We introduces four iodine atoms to the Bodipy chromophore, therefore the intersyster crossing (ISC) was improved compared to the single iodo-boron dipyrromethene. The organic photosensitizers show strong UV-vis absorptions at 490-590 nm. Long-lived triplet excited state (triplet lifetime up to 72.2 μs) is populated upon excitation of the photosensitizers, proved by nanosecond time-resolved transient absorption spectroscopy. The triplet state was located in the Bodipy part for B-4I by DFT caculations of spin density surface analysis. The singlet oxygen quantum yield is up to 90%, which is higher than traditional photosensitizers, such as tetraphenylporphyrin (TPP), Rose Bangel (RB) and Methylene Blue (MB). In the photooxidation reactions of 1,5-dihydroxy naphthalene, the product Juglone was obtained with high yield. The TTA upconversion was also studied with B-4I as the triplet photosensitizer and with perylene as triplet acceptor, the upconversion quantum yield is up to 5.76%.
	TO cite this article:CUI Xiaoneng,ZHAO Jianzhang. Preparation of Iodo-Bodipy dimer as triplet photosensitizers and Application in Photooxidation and Triplet-Triplet Annihilation (TTA) Upconversion[OL].[ 4 August 2015] http://en.paper.edu.cn/en_releasepaper/content/4651799


	2. Gold supported on zirconia polymorphs for dehydrogenation of formic acid in base-free aqueous medium
	BI Qingyuan,LIN Jiandong,JIANG Tao,LI Yiyang,LIU Yongmei,HE Heyong,CAO Yong
	Chemistry 16 June 2015
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	Abstract:It is highly desirable to develop an efficient heterogeneous catalyst for selective formic acid (FA) decomposition for ultraclean H2 gas in the absence of any organic/inorganic alkalis or extra additives under mild conditions. Au/ZrO2 has been proven to be a robust and efficient catalyst for FA dehydrogenation. Yet, there is a lack of understanding of the crystallite phase effect of ZrO2 for supporting active Au in target process. We report here ZrO2 with different polymorphs supported Au nanoparticles (NPs) can achieve near completion of FA dehydrogenation at 80 oC, and Au/m-ZrO2 catalyst with the largest amount of surface basic sites exhibited the highest catalytic activity. Basic sites in Au catalyst surface can substantially facilitate crucial FA deprotonation process in base-free aqueous medium which appears to be a key factor for achieving high dehydrogenation performance.
	TO cite this article:BI Qingyuan,LIN Jiandong,JIANG Tao, et al. Gold supported on zirconia polymorphs for dehydrogenation of formic acid in base-free aqueous medium[OL].[16 June 2015] http://en.paper.edu.cn/en_releasepaper/content/4647162

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	3. Mechanistic insight into the water photooxidation on pure and sulfur-doped g-C3N4 photocatalysts from DFT calculations with dispersion corrections
	Sen Lin,Xinxin Ye,Jing Huang,Xiaomei Gao
	Chemistry 11 June 2015
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	Abstract:In this work, first-principle methods are employed to build thermodynamic models for both the pure and sulfur atom modified g-C3N4 photocatalysts. Three possible mechanisms of oxygen evolution reaction (OER) following four one-electron pathway were investigated. The hydroxyl species as a key intermediate is found to strongly interact with the catalyst, which is distinct from the previous observation. The most likely pathway is via H2O → OH → O → OOH → O2, in which the first removal of proton, the rate-determining step, can not become surmountable at room temperature until an overpotential of 0.88 V (2.11 V vs SHE) is presented, in accord with the experimental observation that water photooxidaton is difficult to occur without any modification. On the other hand, the sulfur doping significantly reduces the overpotential , consistent with the experimental finding that the water oxidation reaction could be achieved at a moderate rate with sulfur-modified g-C3N4. Our theoretical results provide useful insights for designing better visible-light-driven anode to achieve high OER activity on graphitic carbon nitride based photocatalysts.
	TO cite this article:Sen Lin,Xinxin Ye,Jing Huang, et al. Mechanistic insight into the water photooxidation on pure and sulfur-doped g-C3N4 photocatalysts from DFT calculations with dispersion corrections[OL].[11 June 2015] http://en.paper.edu.cn/en_releasepaper/content/4646999


	4. Density function characterization of doping sites effect on N/C and H co-doped TiO2
	HUANG Ping,SHANG Bo,LI Lingjie,LEI Jinglei
	Chemistry 11 May 2015
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	Abstract:The energetic and electronic properties of N/C and H co/mono-doped anatase TiO2 (101) surfaces and subsurface (inner layer) have been investigated using spin-polarized density functional theory. For the surface doping system, the band gap of (C, H)@SUR is more accurate. Both of (N, H)@SUR and (C, 2H)@SUR do not emerging isolated impurity states within the band gap, which like the compensated (N, H)- and (C, 2H)-co-doped bulk anatase TiO2 has been reported previously. As compared to the subsurface doping system, surface doping models showed more stable. For the subsurface doping system, the electronic structure showed slightly difference due to the different environment around the dopants. The calculation results indicated that for all the cases, (C, 2H)@SUR may also be a good candidate for visible-light photocatalyst since the band gap narrowing and the elimination of some local states.
	TO cite this article:HUANG Ping,SHANG Bo,LI Lingjie, et al. Density function characterization of doping sites effect on N/C and H co-doped TiO2[OL].[11 May 2015] http://en.paper.edu.cn/en_releasepaper/content/4642909


	5. The Analytical Solutions of Poisson-Boltzmann Equation with two mixed electrolytes in Semi-infinite Planar Symmetry
	Liu Guozhi,Luo Genxiang
	Chemistry 09 May 2015
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	Abstract:In this paper,two analytical exact solutions and three analytical approximate solutions for the nonlinear Poisson-Boltzmann Equation in semi-infinite planar symmetry with two mixed electrolytes are reported. The two analytical exact solutions are applied to the mixtures of z-z with 2z-2z electrolytes, and the mixtures of z-2z with 2z-z electrolytes with identical concentration. The three analytical approximate solutions are applied to other mixed asymmetrical electrolytes with identical concentration (mixtures of 2-3 and 3-2 electrolytes or 1-3 and 3-1 electrolytes or 1-4 and 4-1 electrolytes). To evaluate the accuracy of the approximate solution, the solution was compared with the numerical results obtain from the MATLAB2009b. The error of the approximate solution for mixture of 2-3 and 3-2 electrolytes or 1-3 and 3-1 electrolytes or 1-4 and 4-1 electrolytes with identical concentration is not more than 1%. These new solutions can serve as a functional approximation for potential distribution of two interacting electric double layers when calculating electrostatic interaction energy if the superposition approximation is used.
	TO cite this article:Liu Guozhi,Luo Genxiang. The Analytical Solutions of Poisson-Boltzmann Equation with two mixed electrolytes in Semi-infinite Planar Symmetry[OL].[ 9 May 2015] http://en.paper.edu.cn/en_releasepaper/content/4642579


	6. An photoelectrochemical sensing platform structured with absorbing hematin on carbon nanohorns superstructures for roxarsone determination
	YAN Huixiang,ZHANG Shupei,XU Guifang,GONG Lingshan,ZHANG Qingrong,LI Yilin,DAI Hong
	Chemistry 30 March 2015
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	Abstract:In this paper, a new proposal for designing sensitive photoeletrochemical sensor with a ternary hybrid film developed by absorbing hematin on carbon nanohorns superstructures and poly-L-lysine complex support to achieve quantificational detection of 4-Hydrox-3-nitrobenzenenearsonic acid (HNBAA) was offered. Here, hematin with easy acquirement, good biocompatibility and strong visible light harvesting capability, was introduced as photosensitizer for photoelectrochemical determination. Additionally, the complex support composed by fascicled superstructures of carbon nanohorns which possessed many superiors, such as excellent electronic conductivity, large specific area and adsorption etc, and poly-L-lysine which could form hydrogen bond with hematin performed excellent immobilization action of hematin. Due to the synergistic effect and surface enhancement effect, complex support provided a charge-transfer matrix to catch and transport excited electron from hematin rapidly, which was benefit to baffle photogenerated electron-hole recombination and improve photoelectrochemical signal in visible light region effectively. HNBAA, as a photogenerated hole scavenger, enhanced the photoelectrochemical response again. Furthermore, the excellent sensitivity and broad linear detection range to HNBAA of this sensor with good stability and high selectivity, satisfied reproducibility and acceptable accuracy was propitious to practical application of sample analysis, and the good biocompatibility of modified materials and low applied potential on this sensor laid a foundation for its promising application.
	TO cite this article:YAN Huixiang,ZHANG Shupei,XU Guifang, et al. An photoelectrochemical sensing platform structured with absorbing hematin on carbon nanohorns superstructures for roxarsone determination[OL].[30 March 2015] http://en.paper.edu.cn/en_releasepaper/content/4635258


	7. Preparation of different cocatalyst-loaded BaTiO3/TiO2 heterojunction nanotube arrays and investigation of their photocatalytic properties
	LI Chen,BI Yongsheng,LI Rui,LI Qiuye
	Chemistry 11 February 2015
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	Abstract:Loading cocatalyst on the semiconductor can improve the separation efficiency of the photo-generated charge carriers, and thereby increasing the photocatatlytic activity. So, investigation of the effect of cocatalyst on the photocatalytic mechanism attracted much attention in recent years. Herein, four different kinds of metal cocatalysts (Pt, Pd, Cu, Ni) were loaded on surface of BaTiO3/TiO2 heterojunction nanotubes array by the chemical reduction method. The morphology, phase structure, and loading amount of the cocatalyst -loaded BT films were characterized X-ray diffraction (XRD), scanning electron microscopy (SEM) systematically. The transient photocurrent- time curves showed that the loaded Pt nanoparticles can increase the photocurrent density of BT effectively, and at the same time, Pt/BT exhibited the best photocatalytic activity for MB degradation. The four kinds of cocatalyst played different roles in the enhancement of the photocurrent and photoactivity, but both of them followed this order: Pt/BT > Ni/BT > Cu/BT > Pd/BT > BT.
	TO cite this article:LI Chen,BI Yongsheng,LI Rui, et al. Preparation of different cocatalyst-loaded BaTiO3/TiO2 heterojunction nanotube arrays and investigation of their photocatalytic properties[OL].[11 February 2015] http://en.paper.edu.cn/en_releasepaper/content/4631949


	8. Yb, Tm co-doped YF3 upconverter for quantum dot-sensitized solar cells
	ZHAI Jin,WANG Kefeng,JIANG Jiaqiao,WAN Sijie
	Chemistry 29 January 2015
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	Abstract:Through upconversion process, rare earth ion-doped upconverters could emit visible light under the excitation of the infrared light, which falls into the absorption range of quantum dots. Therefore, it is reasonable to combine upconverters with quantum dot-sensitized solar cells (QDSSCs) to indirectly utilize infrared light for extending the light absorption ability of quantum dots and enhancing the photoelectric conversion efficiency of QDSSCs. Yb, Tm co-doped YF3 (Ln-YF3) has been integrated into the photoanodes for quantum dot-sensitized solar cells (QDSSCs). Compared with the control electrode of pure P25, the photoanode with Ln-YF3 exhibits an enhanced photovoltaic performance with an short-circuit current of 11.26 mA/cm2 and a power conversion efficiency of 3.57 %. UV-Vis reflection spectrum as well as the incident photon to charge carrier efficiency (ICPE) measurement results indicate that no obvious light scattering effect occurs in the photoanode with Ln-YF3, indirectly confirming the upconversion-induced enhancement in the photovoltaic performance of the QDSSCs based on the photoanode with upconverters.
	TO cite this article:ZHAI Jin,WANG Kefeng,JIANG Jiaqiao, et al. Yb, Tm co-doped YF3 upconverter for quantum dot-sensitized solar cells[OL].[29 January 2015] http://en.paper.edu.cn/en_releasepaper/content/4631235


	9. Effects of Fe2O3 on the Thermal Decomposition Properties of Nitrocellulose
	ZHAO Ningning,LIU Jianbing,WANG Tong,GONG Hujun,MA Haixia,AN Ting,ZHAO Fengqi,HU Rongzu
	Chemistry 14 January 2015
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	Abstract:The rodlike and polyhedral Fe2O3 nanoparticles (NPs) were synthesized by the hydrothermal method. The products were characterized by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), Brunauer-Emmett-Teller (BET) and differential scanning calorimetry (DSC). Effects of Fe2O3 on the thermal decomposition property of nitrocellulose (NC) were presented. The kinetic model function of NC and two NC-Fe2O3 is investigated and classified as Avrami-Erofeev equation f(α)=3(1-α)[-ln(1-α)]1/3/2 in differential form. Furthermore, the results indicate that the effects of Fe2O3 are dependent on the specific surface area. The apparent activation energy and pre-exponential constant of rodlike Fe2O3 are lower with the higher specific surface area than that of polyhedral Fe2O3. This work is very significant for choosing the Fe2O3 with special morphologies in order to improve their catalytic action.
	TO cite this article:ZHAO Ningning,LIU Jianbing,WANG Tong, et al. Effects of Fe2O3 on the Thermal Decomposition Properties of Nitrocellulose[OL].[14 January 2015] http://en.paper.edu.cn/en_releasepaper/content/4626592


	10. Stability and electronic structure of iron nanoparticle anchored on defective hexagonal boron nitrogen nanosheet: a first-principle study
	LIN Sen,HUANG Jing,YE Xinxin
	Chemistry 24 September 2014
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	Abstract:By first-principle methods, we investigate the stability and electronic structures of Fe13 nanoparticles anchored on hexagonal boron nitrogen nanosheets (h-BNNSs) with monovacancy defect sites. It is found that the defect sites such as boron and nitrogen vacancy significantly increase the adsorption energies of Fe13, suggesting that the supported Fe13 nanoparticles should be very stable against sintering at high temperatures. From the calculated density of states, we testify that the strong interaction is attributed to the coupling between the 3d orbitals of Fe atoms with the sp2 dangling bonds at the defect sites. The Bader charge and differential charge density analyses reveal that there is significant charge redistribution at the interface between Fe13 and the substrates, leading to positive charges located on most of the Fe atoms. Additionally, our results show that the strong binding of the nanoparticle results in the upshift of d-band center of Fe13 towards the Fermi level, thus making the surface Fe atoms with higher reactivity. This work gives a detailed understanding the interaction between Fe13 nanoparticle and defective h-BNNS and will provide helpful instructions in the design and synthesis of supported Fe-based catalysts in heterogeneous catalysis.
	TO cite this article:LIN Sen,HUANG Jing,YE Xinxin. Stability and electronic structure of iron nanoparticle anchored on defective hexagonal boron nitrogen nanosheet: a first-principle study[OL].[24 September 2014] http://en.paper.edu.cn/en_releasepaper/content/4611214

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