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Ammonia adsorption on graphene and graphene oxide: a first-principles study

Yue PENG, Junhua LI

《环境科学与工程前沿（英文）》 2013年 第7卷 第3期   页码 403-411 doi: 10.1007/s11783-013-0491-6

摘要： Motivated by the recent realization of graphene sensor to detect gas molecules that are harmful to the environment, the ammonia adsorption on graphene or graphene oxide (GO) was investigated using first-principles calculation. The optimal adsorption and orientation of the NH molecules on the graphene surfaces were determined, and the adsorption energies ( ) as well as the Mulliken charge transfers of NH were calculated. The for the graphene are small and seem to be independent of the sites and orientations. The surface epoxy or hydroxyl groups can promote the adsorption of NH on the GO; the enhancement of the for the hydroxyl groups is greater than that for the epoxy groups on the surface. The charge transfers from the molecule to the surfaces also exhibit the same trend. The Br?nsted acid sites and Lewis acid sites could stably exist on the GO with surface hydroxyl groups and on the basal, respectively.

关键词： graphene oxide     first-principles calculations     NH3 adsorption    

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Mechanical properties and microstructure of multilayer graphene oxide cement mortar

《结构与土木工程前沿（英文）》 2021年 第15卷 第4期   页码 1058-1070 doi: 10.1007/s11709-021-0747-3

摘要： This study reports on the effects of multilayer graphene oxide (MGO) on compressive strength, flexural strength, and microstructure of cement mortar. The cement mortar was prepared with type P. II. 52.5 Portland cement, standard sand, and MGO. Four mixes were prepared with inclusion of MGO (0%, 0.02%, 0.04%, and 0.06% by weight of cement). The testing result shows that the compressive of GO-cement mortar increased by 4.84%–13.42%, and the flexural strength increased by 4.37%–8.28% at 3 d. GO-cement mortar’s compressive strength and flexural strength at 7 d increased by 3.84%–12.08% and 2.54%–13.43%, respectively. MGO made little contribution to the increases of compressive strength and flexural strength of cement mortar at 28 d. The results of X-ray diffraction (XRD), scanning electron microscope (SEM), and nitrogen (N2) adsorption/desorption tests show that the types of hydration products and crystal grain size did not change after adding MGO. Still, it can help to improve the microstructure of the cement mortar via regulating hydration products and can provide more condensed cores to accelerate hydration. Furthermore, the regulating action of MGO for the microstructure of cement mortar at an early age was better than that at 28 d.

关键词： graphene oxide     cement     mortar     mechanical properties     microstructure    

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Hydrophilic/underwater superoleophobic graphene oxide membrane intercalated by TiO

Zhichao Wu, Chang Zhang, Kaiming Peng, Qiaoying Wang, Zhiwei Wang

《环境科学与工程前沿（英文）》 2018年 第12卷 第3期 doi: 10.1007/s11783-018-1042-y

摘要： Membrane technology for oil/water separation has received increasing attention in recent years. In this study, the hydrophilic/underwater superoleophobic membrane with enhanced water permeability and antifouling ability were fabricated by synergistically assembling graphene oxide(GO) nanosheets and titanium dioxide (TiO ) nanotubes for oil/water separation. GO/TiO membrane exhibits hydrophilic and underwater superoleophobic properties with water contact angle of 62° and under water oil contact angle of 162.8°. GO/TiO membrane shows greater water permeability with the water flux up to 531 L/(m ·h·bar), which was more than 5 times that of the pristine GO membrane. Moreover, GO/TiO membrane had excellent oil/water separation efficiency and anti-oil-fouling capability, as oil residual in filtrate after separation was below 5 mg/L and flux recovery ratios were over 80%.The results indicate that the intercalation of TiO nanotubes into adjacent GO nanosheets enlarged the channel structure and modified surface topography of the obtained GO/TiO membranes, which improved the hydrophilicity, permeability and anti-oil-fouling ability of the membranes, enlightening the great prospects of GO/TiO membrane in oil-water treatment.

关键词： Hydrophilic     Superoleophobic     Graphene oxide     Membrane     Titanium dioxide nanotubes     Oil-water separation    

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Role of oxygen vacancy inducer for graphene in graphene-containing anodes

《化学科学与工程前沿（英文）》 2023年 第17卷 第3期   页码 326-333 doi: 10.1007/s11705-022-2213-8

摘要： Currently, graphene is only considered as a conductive additive and expansion inhibitor in oxides/graphene composite anodes. In this study, a new graphene role (oxygen vacancy inducer) in graphene/oxides composites anodes, which are treated at high-temperature, is proposed and verified using experiments and density functional theory calculations. During high-temperature processing, graphene forms carbon vacancies due to increased thermal vibration, and the carbon vacancies capture oxygen atoms, facilitating the formation of oxygen vacancies in oxides. Moreover, the induced oxygen vacancy concentrations can be regulated by sintering temperatures, and the behavior is unaffected by oxide crystal structures (crystalline and amorphous) and morphology (size and shape). According to density functional theory calculations and electrochemical measurements, the oxygen vacancies enhance the lithium-ion storage performance. The findings can result in a better understanding of graphene’s roles in graphene/oxide composite anodes, and provide a new method for designing high-performance oxide anodes.

关键词： oxide     oxygen vacancy     graphene     anode     density functional theory calculation    

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Enhanced charge extraction for all-inorganic perovskite solar cells by graphene oxide quantum dots modified

《化学科学与工程前沿（英文）》 2023年 第17卷 第5期   页码 516-524 doi: 10.1007/s11705-022-2238-z

摘要： All-inorganic cesium lead bromide (CsPbBr3) perovskite solar cells have been attracting growing interest due to superior performance stability and low cost. However, low light absorbance and large charge recombination at TiO2/CsPbBr3 interface or within CsPbBr3 film still prevent further performance improvement. Herein, we report devices with high power conversion efficiency (9.16%) by introducing graphene oxide quantum dots (GOQDs) between TiO2 and perovskite layers. The recombination of interfacial radiation can be effectively restrained due to enhanced charge transfer capability. GOQDs with C-rich active sites can involve in crystallization and fill within the CsPbBr3 perovskite film as functional semiconductor additives. This work provides a promising strategy to optimize the crystallization process and boost charge extraction at the surface/interface optoelectronic properties of perovskites for high efficient and low-cost solar cells.

关键词： all inorganic     perovskite solar cells     graphene oxide quantum dots     high performance     stability    

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Synthesis of hydrophobic carbon nanotubes/reduced graphene oxide composite films by flash light irradiation

Kai Wang, Jinbo Pang, Liwei Li, Shengzhe Zhou, Yuhao Li, Tiezhu Zhang

《化学科学与工程前沿（英文）》 2018年 第12卷 第3期   页码 376-382 doi: 10.1007/s11705-018-1705-z

摘要：

Carbon nanotubes/graphene composites have superior mechanical, electrical and electrochemistry properties with carbon nanotubes as a hydrophobicity boosting agent. Their extraordinary hydrophobic performance is highly suitable for electrode applications in lithium ion batteries and supercapacitors which often employ organic electrolytes. Also the hydrophobic features enable the oil enrichment for the crude oil separation from seawater. The ever reported synthesis routes towards such a composite either involve complicated multi-step reactions, e.g., chemical vapor depositions, or lead to insufficient extrusion of carbon nanotubes in the chemical reductions of graphene oxide, e.g., fully embedding between the compact graphene oxide sheets. As a consequence, the formation of standalone carbon nanotubes over graphene sheets remains of high interests. Herein we use the facile flash light irradiation method to induce the reduction of graphene oxides in the presence of carbon nanotubes. Photographs, micrographs, X-ray diffraction, infrared spectroscopy and thermogravimetric analysis all indicate that graphene oxides has been reduced. And the contact angle tests confirm the excellent hydrophobic performances of the synthesized carbon nanotube/reduced graphene oxide composite films. This one-step treatment represents a straightforward and high efficiency way for the reduction of carbon nanotubes/graphene oxides composites.

关键词： carbon nanotubes     graphene composite     flash irradiation method     reduced graphene oxide     contact angles    

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Biomimetic mineralization and cytocompatibility of nanorod hydroxyapatite/graphene oxide composites

Peizhen Duan, Juan Shen, Guohong Zou, Xu Xia, Bo Jin

《化学科学与工程前沿（英文）》 2018年 第12卷 第4期   页码 798-805 doi: 10.1007/s11705-018-1708-9

摘要： Nanorod hydroxyapatite (NRHA)/graphene oxide (GO) composites with weight ratios of 0.4, 1.5, and 5 have been fabricated by a facile ultrasonic-assisted method at room temperature and atmospheric pressure. The chemical structure properties and morphology of the composites were characterized by field emission source scanning electron microscope, X-ray diffraction, transmission electron microscopy, and high-resolution transmission electron microscopy. The results indicate that the NNRHA/GO composites have an irregular surface with different degree wrinkles and are stable, and NRHA are well combined with GO. In addition, the biomimetic mineralization mechanism of hydroxyapatite on the NNRHA/GO composites in simulated body fluid (SBF) is presented. The presence of a bone-like apatite layer on the composite surface indicate that the NNRHA/GO composites facilitate the nucleation and growth of hydroxyapatite crystals in SBF for biomimetic mineralization. Moreover, the NNRHA-1.5/GO composite and pure GO were cultured with MC3T3-E1 cells to investigate the proliferation and adhesion of cells. In vitro cytocompatibility evaluation demonstrated that the NNRHA/GO composite can act as a good template for the growth and adhesion of cells. Therefore, the NNRHA/GO composite could be applied as a GO-based, free-template, non-toxic, and bioactive composite to substitute for a damaged or defect bone.

关键词： hydroxyapatite     graphene oxide     biomimetic mineralization     cytocompatibility    

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Gold nanoparticles/single-stranded DNA-reduced graphene oxide nanocomposites based electrochemical biosensor

《化学科学与工程前沿（英文）》 2021年 第15卷 第6期   页码 1572-1582 doi: 10.1007/s11705-021-2112-4

摘要： High density and uniform distribution of the gold nanoparticles functionalized single-stranded DNA modified reduced graphene oxide nanocomposites were obtained by non-covalent interaction. The positive gold nanoparticles prepared by phase inversion method exhibited good dimensional homogeneity and dispersibility, which could readily combine with single-stranded DNA modified reduced graphene oxide nanocomposites by electrostatic interactions. The modification of single-stranded DNA endowed the reduced graphene oxide with favorable biocompatibility and provided the preferable surface with negative charge for further assembling of gold nanoparticles to obtain gold nanoparticles/single-stranded DNA modified reduced graphene oxide nanocomposites with better conductivity, larger specific surface area, biocompatibility and electrocatalytic characteristics. The as-prepared nanocomposites were applied as substrates for the construction of cholesterol oxidase modified electrode and well realized the direct electron transfer between the enzyme and electrode. The modified gold nanoparticles could further catalyze the products of cholesterol oxidation catalyzed by cholesterol oxidase, which was beneficial to the enzyme-catalyzed reaction. The as-fabricated bioelectrode exhibited excellent electrocatalytic performance for the cholesterol with a linear range of 7.5‒280.5 μmol·L‒1, a low detection limit of 2.1 μmol·L‒1, good stability and reproducibility. Moreover, the electrochemical biosensor showed good selectivity and acceptable accuracy for the detection of cholesterol in human serum samples.

关键词： reduced graphene oxide     gold nanoparticles     electrochemical biosensor     cholesterol oxidase     cholesterol    

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Theoretical study on Janus graphene oxide membrane for water transport

Quan Liu, Mingqiang Chen, Yangyang Mao, Gongping Liu

《化学科学与工程前沿（英文）》 2021年 第15卷 第4期   页码 913-921 doi: 10.1007/s11705-020-1954-5

摘要： Graphene oxide (GO) membranes have received considerable attention owing to their outstanding water-permeation properties; however, the effect of the membrane’s microstructures (such as the distribution of oxidized and pristine regions) on the transport mechanism remains unclear. In this study, we performed molecular simulations to explore the permeation of a water–ethanol mixture using a new type of Janus GO membranes with different orientations of oxidized and pristine surfaces. The results indicate that the oxidized upper surface endows the GO membrane with considerable water-capture capability and the in-built oxidized interlayer promotes the effective vertical diffusion of water molecules. Consequently, using the optimized Janus GO membrane, infinite water selectivity and outstanding water flux (~40.9 kg⋅m ⋅h ) were achieved. This study contributes to explaining the role of oxidized regions in water permeation via GO membranes and suggests that Janus GO membranes could be used as potential candidates for water–ethanol separation.

关键词： graphene oxide membrane     molecular dynamics simulation     water permeation     water-ethanol separation     oxidized and pristine regions    

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Superhydrophobic, mechanically flexible and recyclable reduced graphene oxide wrapped sponge for highly

Lijuan Qiu, Ruiyang Zhang, Ying Zhang, Chengjin Li, Qian Zhang, Ying Zhou

《化学科学与工程前沿（英文）》 2018年 第12卷 第3期   页码 390-399 doi: 10.1007/s11705-018-1751-6

摘要：

Water pollution has become an urgent issue for our modern society, and it is highly desirable to rapidly deal with the water pollution without secondary pollution. In this paper, we have prepared a reduced graphene oxide (RGO) wrapped sponge with superhydrophobicity and mechanically flexibility via a facile low-temperature thermal treatment method under a reducing atmosphere. The skeleton of this sponge is completely covered with RGO layers which are closely linked to the skeleton. This sponge has an abundant pore structure, high selectivity, good recyclability, low cost, and outstanding adsorption capacity for floating oil or heavy oil underwater. In addition, this sponge can maintain excellent adsorption performance for various oils and organic solvents over 50 cycles by squeezing, and exhibits extremely high separation efficiencies, up to 6 × 106 and 3.6 × 106 L·m−3·h−1 in non-turbulent and turbulent water/oil systems, respectively. This superhydrophobic adsorbent with attractive properties may find various applications, especially in large-scale removal of organic contaminants and oil spill cleanup.

关键词： superhydrophobicity     mechanically flexibility     water/oil separation     reduced graphene oxide wrapped sponge    

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-Cyclodextrin functionalized graphene oxide: an efficient and recyclable adsorbent for the removal of

Shanshan WANG, Yang LI, Xiaobin FAN, Fengbao ZHANG, Guoliang ZHANG

《化学科学与工程前沿（英文）》 2015年 第9卷 第1期   页码 77-83 doi: 10.1007/s11705-014-1450-x

摘要： A novel method for the preparation of -cyclodextrin grafted graphene oxide (GO- -CD) has been developed. The GO- -CD was characterized by Fourier transform infrared spectroscopy, C NMR spectroscopy, Raman spectroscopy and thermogravimetric analysis. The ability of GO- -CD to remove fuchsin acid from solution was also studied. The GO- -CD had an excellent adsorption capacity for fuchsin acid and could be recycled and reused. The adsorption capacities of GO- -CD for other dye pollutants such as methyl orange and methylene blue were also investigated. The absorption capacities for the three dyes are in the order: fuchsin acid>methylene blue>methyl orange.

关键词： graphene oxide     β-cyclodextrin     adsorption capacity     recycle    

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Multi-effect anthraquinone-based polyimide enclosed SnO/reduced graphene oxide composite as high-performance

《化学科学与工程前沿（英文）》 2023年 第17卷 第9期   页码 1231-1243 doi: 10.1007/s11705-023-2306-z

摘要： The cycling stability of SnO2 anode as lithium-ion battery is poor due to volume expansion. Polyimide coatings can effectively confine the expansion of SnO2. However, linear polyimides are easily dissolved in ester electrolytes and their carbonyls is not fully utilized during charging/discharging process. Herein, the SnO2 enclosed with anthraquinone-based polyimide/reduced graphene oxide composite was prepared by self-assembly. Carbonyls from the anthraquinone unit provide fully available active sites to react with Li+, improving the utilization of carbonyl in the polyimide. More exposed carbonyl active sites promote the conversion of Sn to SnO2 with electrode gradual activation, leading to an increase in reversible capacity during the charge/discharge cycle. In addition, the introduction of reduced graphene oxide cannot only improve the stability of polyimide in the electrolyte, but also build fast ion and electron transport channels for composite electrodes. Due to the multiple effects of anthraquinone-based polyimide and the synergistic effect of reducing graphene oxide, the composite anode exhibits a maximum reversible capacity of 1266 mAh·g−1 at 0.25 A·g−1, and maintains an excellent specific capacity of 983 mAh·g−1 after 200 cycles. This work provides a new strategy for the synergistic modification of SnO2.

关键词： anthraquinone-based polyimide     multi-effect     tin dioxide     reduced graphene oxide     lithium-ion battery    

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One-pot preparation of graphene oxide magnetic nanocomposites for the removal of tetrabromobisphenol

Liqin JI, Xue BAI, Lincheng ZHOU, Hanchang SHI, Wei CHEN, Zulin HUA

《环境科学与工程前沿（英文）》 2013年 第7卷 第3期   页码 442-450 doi: 10.1007/s11783-013-0515-2

摘要： A simple solvothermal method was used to prepare monodisperse magnetite (Fe O ) nanoparticles attached onto graphene oxide (GO) sheets as adsorbents to remove tetrabromobisphenol A (TBBPA) from an aqueous solution. These Fe O /GO (MGO) nanocomposites were characterized by transmission electron microscopy. The adsorption capacity at different initial pH, contact duration, and temperature were evaluated. The kinetics of adsorption was found to fit the pseudo-second-order model perfectly. The adsorption isotherm well fitted the Langmuir model, and the theoretical maximum of adsorption capacity calculated by the Langmuir model was 27.26 mg?g . The adsorption thermodynamics of TBBPA on the MGO nanocomposites was determined at 303 K, 313 K, and 323 K, respectively. The results indicated that the adsorption was spontaneous and endothermic. The MGO nanocomposites were conveniently separated from the media by an external magnetic field within several seconds, and then regenerated in 0.2 M NaOH solution. Thus, the MGO nanocomposites are a promising candidate for TBBPA removal from wastewater.

关键词： Magnetic     graphene oxide (GO)     adsorption     tetrabromobisphenol A (TBBPA)    

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Kombucha SCOBY-based carbon and graphene oxide wrapped sulfur/polyacrylonitrile as a high-capacity cathode

Krishnaveni Kalaiappan, Subadevi Rengapillai, Sivakumar Marimuthu, Raja Murugan, Premkumar Thiru

《化学科学与工程前沿（英文）》 2020年 第14卷 第6期   页码 976-987 doi: 10.1007/s11705-019-1897-x

摘要： Hierarchically-porous carbon nano sheets were prepared as a conductive additive for sulfur/polyacrylonitrile (S/PAN) composite cathodes using a simple heat treatment. In this study, kombucha (that was derived from symbiotic culture of bacteria and yeast) carbon (KC) and graphene oxide (GO) were used as a carbon host matrix. These rational-designed S/PAN/KC/GO hybrid composites greatly suppress the diffusion of polysulfides by providing strong physical and chemical adsorption. The cathode delivered an initial discharge capacity of 1652 mAh·g at a 0.1 C rate and a 100 cycle capacity of 1193 mAh·g . The nano sheets with embedded hierarchical pores create a conductive network that provide effective electron transfer and fast electrochemical kinetics. Further, the nitrogen component of PAN can raise the affinity/interaction of the carbon host with lithium polysulfides, supporting the cyclic performance. The results exploit the cumulative contribution of both the conductive carbon matrix and PAN in the enhanced performance of the positive electrode.

关键词： sulfur cathode     kombucha SCOBY     graphene oxide     polyacrylonitrile     lithium-sulfur battery    

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Fabrication and photocatalytic ability of an Au/TiO2/reduced grapheneoxide nanocomposite

Fenghe Lv, Hua Wang, Zhangliang Li, Qi Zhang, Xuan Liu, Yan Su

《环境科学与工程前沿（英文）》 2018年 第12卷 第1期 doi: 10.1007/s11783-017-0977-8

摘要： A new type of Au/TiO /reduced graphene oxide (RGO) nanocomposite was fabricated by the hydrothermal synthesis of TiO on graphene oxide followed by the photodeposition of Au nanoparticles. Transmission electron microscopy images showed that Au nanoparticles were loaded onto the surface of both TiO and RGO. Au/TiO /RGO had a better photocatalytic activity than Au/TiO for the degradation of phenol. Electrochemical measurements indicated that Au/TiO /RGO had an improved charge transfer capability. Meanwhile, chemiluminescent analysis and electron spin resonance spectroscopy revealed that Au/TiO /RGO displayed high production of hydrogen peroxide and hydroxyl radicals in the photocatalytic process. This high photocatalytic performance was achieved via the addition of RGO in Au/TiO /RGO, where RGO served not only as a catalyst support to provide more sites for the deposition of Au nanoparticles but also as a collector to accept electrons from TiO to effectively reduce photogenerated charge recombination.

关键词： Reduced graphene oxide     Au     TiO2     Nanocomposite     Photocatalysis    

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标题 作者 时间 类型 操作

Ammonia adsorption on graphene and graphene oxide: a first-principles study

Yue PENG, Junhua LI

期刊论文

Mechanical properties and microstructure of multilayer graphene oxide cement mortar

期刊论文

Hydrophilic/underwater superoleophobic graphene oxide membrane intercalated by TiO

Zhichao Wu, Chang Zhang, Kaiming Peng, Qiaoying Wang, Zhiwei Wang

期刊论文

Role of oxygen vacancy inducer for graphene in graphene-containing anodes

期刊论文

Enhanced charge extraction for all-inorganic perovskite solar cells by graphene oxide quantum dots modified

期刊论文

Synthesis of hydrophobic carbon nanotubes/reduced graphene oxide composite films by flash light irradiation

Kai Wang, Jinbo Pang, Liwei Li, Shengzhe Zhou, Yuhao Li, Tiezhu Zhang

期刊论文

Biomimetic mineralization and cytocompatibility of nanorod hydroxyapatite/graphene oxide composites

Peizhen Duan, Juan Shen, Guohong Zou, Xu Xia, Bo Jin

期刊论文

Gold nanoparticles/single-stranded DNA-reduced graphene oxide nanocomposites based electrochemical biosensor

期刊论文

Theoretical study on Janus graphene oxide membrane for water transport

Quan Liu, Mingqiang Chen, Yangyang Mao, Gongping Liu

期刊论文

Superhydrophobic, mechanically flexible and recyclable reduced graphene oxide wrapped sponge for highly

Lijuan Qiu, Ruiyang Zhang, Ying Zhang, Chengjin Li, Qian Zhang, Ying Zhou

期刊论文

-Cyclodextrin functionalized graphene oxide: an efficient and recyclable adsorbent for the removal of

Shanshan WANG, Yang LI, Xiaobin FAN, Fengbao ZHANG, Guoliang ZHANG

期刊论文

Multi-effect anthraquinone-based polyimide enclosed SnO/reduced graphene oxide composite as high-performance

期刊论文

One-pot preparation of graphene oxide magnetic nanocomposites for the removal of tetrabromobisphenol

Liqin JI, Xue BAI, Lincheng ZHOU, Hanchang SHI, Wei CHEN, Zulin HUA

期刊论文

Kombucha SCOBY-based carbon and graphene oxide wrapped sulfur/polyacrylonitrile as a high-capacity cathode

Krishnaveni Kalaiappan, Subadevi Rengapillai, Sivakumar Marimuthu, Raja Murugan, Premkumar Thiru

期刊论文

Fabrication and photocatalytic ability of an Au/TiO2/reduced grapheneoxide nanocomposite

Fenghe Lv, Hua Wang, Zhangliang Li, Qi Zhang, Xuan Liu, Yan Su

期刊论文