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DFT Investigation of the Hydrogen Adsorption on graphene and graphene sheet Doped with Osmium and Tungsten

Open Journal of Physical Chemistry 2020年第4期10卷 197-204页

作者： Balqees Suliman Alshareef Faculty of Science Chemistry Department King Abdulaziz University Jeddah Saudi Arabia

Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transition metals was also of great interest. In this work, using the DFT/B3LYP/6-31G/LanL2DZ level of theory, graphene sheet (GS) as one of the materials of interest was doped with two transition metals, Osmium (Os) and Tungsten (W). Two active sites on the GS were tested (C4 and C16) resulted into adsorbed systems, H2@C4-GS and H2@C16-GS. C16 position showed the largest adsorption energy compared to that at C4. Therefore, C4 was replaced by the two metals and two adsorbed systems were formed: H2@Os-GS and H2@W-GS. The binding energy of H2@Os-GS was found to be greater than that of H2@W-GS.

关键词： graphene sheet Doping Metal Osmium Tungsten Density Functional Theory Adsorption The Highest Occupied Molecular Orbital The Lowest Unoccupied Molecular Orbital

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VO2·0.2H2O nanocuboids anchored onto graphene sheets as the cathode material for ultrahigh capacity aqueous zinc ion batteries

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Nano Research 2020年第1期13卷 215-224页

作者： Dedong Jia Kun Zheng Ming Song Hua Tan Aitang Zhang Lihua Wang Lijun Yue Da Li Chenwei Li Jingquan Liu College of Material Science and Engineering Institute for Graphene Applied Technology InnovationSchool of Electromechanical EngineeringQingdao UniversityQingdao266071China College of Chemistry and Chemical Engineering Xuzhou University of TechnologyXuzhou221111China School of Physical and Mathematical Sciences Nanyang Technological UniversitySingapore637371Singapore

Aqueous Zinc-ion batteries(ZIBs),using zinc negative electrode and aqueous electrolyte,have attracted great attention in energy storage field due to the reliable safety and low-cost.A composite material comprised of VO2·0.2H2O nanocuboids anchored on graphene sheets(VOG)is synthesized through a facile and efficient microwave-assisted solvothermal strategy and is used as aqueous ZIBs cathode *** to the synergistic effects between the high conductivity of graphene sheets and the desirable structural features of VO2·0.2H2O nanocuboids,the VOG electrode has excellent electronic and ionic transport ability,resulting in superior Zn ions storage *** Zn/VOG system delivers ultrahigh specific capacity of 423 mAh·g^−1 at 0.25 A·g^−1 and exhibits good cycling stability of up to 1,000 cycles at 8 A·g^−1 with 87%capacity *** structural and elemental characterizations confirm that the interlayer space of VO2·0.2H2O nanocuboids can adapt to the reversible Zn ions insertion/*** as-prepared VOG composite is a promising cathode material with remarkable electrochemical performance for low-cost and safe aqueous rechargeable ZIBs.

关键词： VO2·0.2H2O nanocuboids graphene sheet aqueous zinc-ion battery ultrahigh capacity electron and ion transport

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Synthesis of Biphasic Defective TiO2-x/Reduced graphene Oxide Nanocomposites with Highly Enhanced Photocatalytic Activity

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Chemical Research in Chinese Universities 2018年第2期34卷 158-163页

作者： GAO Guiqi ZHU Qing CHONG Hanbao ZHENG Jun FAN Congmin LI Guang Center of Modern Experimental Technology Anhui University Hefei 230601 F. R. China School of Physics and Material Science Anhui University Hefei 230601 R R. China College of Materials and Chemistry & Chemical Engineering Chengdu University of Technology Chengdu 610059 P. R. China

Biphasic defective TiO2-x/reduced graphene oxide（RGO） nanocomposites were synthesized by simple hydrothermal reactions. Compared with TiO2-x and commercial P25, TiO2-x/RGO shows much better photocatalytic activity and excellent stability in pollutants degradation, which could be ascribed to Ti^3＋ centers complexed with RGO and the synergetic effect between the two phases. The study reveals a new route for the synthesis of mixed-phase defective TiO2-x/carbon material nanocomposites for photocatalytic applications.

关键词： Defective biphasic TiO2-x graphene sheet Photocatalysis Reduced graphene oxide

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