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排序方式: 共有811条查询结果,搜索用时 15 毫秒
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Chen R Hu L Huo K Fu J Ni H Tang Y Chu PK 《Chemistry (Weinheim an der Bergstrasse, Germany)》2011,17(51):14552-14558
Quasi‐aligned cylindrical and conical core–shell nanofibers consisting of carbon shells and TiO2 nanowire cores are produced in situ on Ti foils without using a foreign metallic catalyst and template. A cylindrical nanofiber has a TiO2 nanowire core 30–50 nm in diameter and a 5–10 nm‐thick cylindrical carbon shell, while in the conical nanostructure the TiO2 nanowire core has a diameter of 20–40 nm and the thickness of the carbon shell varies from about 200 nm at the bottom to about 5 nm at the tip. Electrochemical analysis reveals well‐defined redox peaks of the [Fe(CN)6]3?/4? redox couple and heterogeneous charge‐transfer rate constants of 0.010 and 0.062 cm s?1 for the cylindrical and conical nanofibers, respectively. The coverage of exposed edge planes on the cylindrical and conical carbon shells is estimated to be 2.5 and 15.5 % respectively. The more abundant exposed edge planes on the conical nanofiber decrease the overpotential and increase the voltammetric resolution during electrochemical detection of uric acid and ascorbic acid. Our results suggest that the density of edge‐plane sites estimated from Raman scattering is not necessarily equal to the density of exposed edge‐plane sites, and only carbon electrodes with a large density of exposed edge planes or free graphene sheet ends exhibit better electrochemical performance. 相似文献
83.
Verma S Ghosh A Das A Ghosh HN 《Chemistry (Weinheim an der Bergstrasse, Germany)》2011,17(12):3458-3464
Exciton-coupled charge-transfer (CT) dynamics in TiO(2) nanoparticles (NP) sensitized with porphyrin J-aggregates has been studied by femtosecond time-resolved transient absorption spectroscopy. J-aggregates of 5,10,15-triphenyl-20-(3,4-dihydroxyphenyl) porphyrin (TPPcat) form CT complexes on TiO(2) NP surfaces. Catechol-mediated strong CT coupling between J-aggregate and TiO(2) NP facilitates interfacial exciton dissociation for electron injection into the conduction band of the TiO(2) nanoparticle in pulse width limited time (<80 fs). Here, the electron-transfer (<80 fs) process dominates over the intrinsic exciton-relaxation process (J-aggregates: ca. 200 fs) on account of exciton-coupled CT interaction. The parent hole on J-aggregates is delocalized through J-aggregate excitonic coherence. As a result, holes immobilized on J-aggregates are spatially less accessible to electrons injected into TiO(2) , and thus the back electron transfer (BET) process is slower than that of the monomer/TiO(2) system. The J-aggregate/porphyrin system shows exciton spectral and temporal properties for better charge separation in strongly coupled composite systems. 相似文献
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Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the vibrational motion of water in contact with rutile-(110), rutile-(100), rutile-(001), anatase-(101) and anatase-(001) surfaces at room temperature (300?K). The vibrational density of states (VDOS) of the first adsorbed monolayer of liquid water has been analysed for each surface. These have been compared with reported experimental INS values involving rutile and anatase polymorph surfaces, along with ab initio MD results. It is observed that good qualitative agreement is obtained for the rutile-(110) and the anatase-(101) surfaces with the corresponding experimental VDOS. A significant contribution from librational dynamics is found for planar rutile surfaces, but no such demarcation is seen in the experimental VDOS. 相似文献
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Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen-bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300?K). It was observed that anatase-(101) exhibits the longest-lived hydrogen bonds in terms of overall persistence, followed closely by rutile-(110). The relaxation times, defined as the integral of the autocorrelation of the hydrogen bond persistence function, were also longer for these two cases, while decay of the autocorrelation function was slower. The increased number and overall persistence of hydrogen bonds in the adsorbed water monolayers at these surfaces, particularly for anatase-(101), may serve to promote possible water photolysis activity thereon. 相似文献
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The transient absorption properties of several commercially available TiO2 photocatalysts were investigated by femtosecond diffuse-reflectance spectroscopy. Using femtosecond diffuse-reflectance spectroscopy, the quantities and rates of the initial trapping processes of holes and electrons generated by the photoexcitation of TiO2 photocatalysts were investigated. It was found that the total amounts of trapped electrons for the pure-anatase and pure-rutile TiO2 became smaller with increasing particle size, but increased again when the particles’ diameters were larger than 50 nm. The anatase–rutile mixed TiO2 photocatalysts were found to have smaller amounts of trapped electrons compared with pure-anatase and pure-rutile TiO2 photocatalysts. The lifetimes of trapped holes of various TiO2 photocatalysts were also investigated, and it was found that the lifetimes were proportional to the anatase–rutile mixed ratios. 相似文献
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采用基于密度泛函理论的平面波超软赝势方法研究了 纯的和不同高氧空位浓度金红石型TiO2-x (x=0, 0.083, 0.125, 0.167, 0.25)超胞的能带结构分布、态密度分布.同时, 采用局域密度近似+U方法调准了带隙.结果表明, 高氧空位浓度越高, 金红石型TiO2的最小带隙越变窄、电子有效质量越减小, 自由电子浓度越高, 电子迁移率越低、电导率越低.计算结果与实验结果的变化趋势相符合.
关键词:
高氧空位
2')" href="#">金红石型TiO2
电导率
第一性原理 相似文献