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First-principles study of plasmons in doped graphene nanostructures

Chinese Physics B 2021年第9期30卷 476-482页

作者： Xiao-Qin Shu Xin-Lu Cheng Tong Liu Hong Zhang College of Mathematics and Physics Leshan Normal CollegeLeshan 614000China College of Physics Sichuan UniversityChengdu 610065China School of Science Xihua UniversityChengdu 610065China

The operating frequencies of surface plasmons in pristine graphene lie in the terahertz and infrared spectral range,which limits their ***,the high-frequency plasmons in doped graphene nanostructures are studied by the time-dependent density functional *** doping atoms include boron,nitrogen,aluminum,silicon,phosphorus,and sulfur *** influences of the position and concentration of nitrogen dopants on the collective stimulation are investigated,and the effects of different types of doping atoms on the plasmonic stimulation are *** different positions of nitrogen dopants,it is found that a higher degree of symmetry destruction is correlated with weaker optical *** contrast,a higher concentration of nitrogen dopants is not correlated with a stronger *** different doping atoms,atoms similar to carbon atom in size,such as boron atom and nitrogen atom,result in less spectral *** systems with other doping atoms,the absorption is significantly weakened compared with the absorption of the pristine graphene *** energy resonance dots of doped graphene lie in the visible and ultraviolet spectral *** doped graphene nanostructure presents a promising material for nanoscaled plasmonic devices with effective absorption in the visible and ultraviolet range.

关键词： doped graphene absorption spectroscopy time-dependent density functional theory

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Phosphorus and nitrogen co-doped graphene for catalytic dehydrochlorination of 1,2-dichloroethane

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Chinese Journal of Chemical Engineering 2023年第12期64卷 149-155页

作者： Haonan Yu Xiaofeng Yang Hongbin Yang Jinming Xu Yanqiang Huang CAS Key Laboratory of Science and Technology on Applied Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China University of Chinese Academy of Sciences Beijing 100049China

A phosphorus and nitrogen co-doped graphene(PNG)was developed via a two-step pyrolysis approach through the intermedium of g-C_(3)N_(4) template and glyphosate as the phosphorus source,and was used for the catalytic dehydrochlorination of 1,2-dichloroethane(EDC)to vinyl chloride monomer(VCM)*** characterization results indicate that a volcano relationship of surface area and surface properties with the usage of phosphorus precursor was observed,and the sample of PNG-900-6 possesses not only the thin film structure with enhanced surface area but also the smaller grain size of PNG ***,such PNGs show a great improvement of catalytic performance in the dehydrochlorination of EDC,and the PNG-900-6 catalyst behaves the best with a 4-times higher activity than that on the nitrogen doped graphene(NG).It was also proved that the synergetic effect of the unique P-C coordination on the graphene to generate more quaternary nitrogen species was crucial in determining the catalytic performance of EDC *** results demonstrate that the phosphorus and nitrogen co-doped graphene offers many advantages in physical structure and chemical property,and are also great potential on the catalytic application in the dehydrochlorination of 1,2-dichloroethane.

关键词： Catalysis Nanomaterials Fixed-bed Dehydrochlorination doped graphene

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Enhanced nitrogen electroreduction performance by the reorganization of local coordination environment of supported single atom on N(O)-dual-doped graphene

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Nano Research 2023年第7期16卷 9099-9106页

作者： Zhiqiang Bai Wenhua Zhang Yufang Liu School of Physics Henan Normal UniversityXinxiang 453007China School of Cable Engineering Henan Institute of TechnologyXinxiang 453000China Hefei National Research Center for Physical Sciences at the Microscale CAS Key Laboratory of Materials for Energy Conversion and Synergetic Innovation Centre of Quantum Information&Quantum PhysicsUniversity of Science and Technology of ChinaHefei 230026China

Developing stable and efficient catalysts for the electroreduction of nitrogen remains a huge challenge and single atom catalysts(SACs)are expected to achieve relatively high ammonia selectivity at low applied *** on density functional theory calculations,the potential application of 27 single transition metal(TM=Sc-Zn,Y-Ag,Hf-Au)atoms supported by N(O)-dualdoped graphene(TM-O_(2)N_(2)/G)for the electroreduction of nitrogen is intensively *** low nitrogen coverage,W(Mo,Nb,Ta)-O_(2)N_(2)/G are predicted to yield low ammonia selectivity(<13%)at limiting-potential of-0.58,-0.53,-0.56,and-0.76 V starting from adsorbed nitrogen with side-on mode,*** the increasing N_(2)coverage,the TM-O_(2)N_(2)/G is reconstructed as TM-(N_(2))2N_(2)/*** electroreduction of nitrogen proceeds from end-on adsorbed nitrogen molecule with high ammonia selectivity,and the limiting-potentials are theoretically predicted as-0.20,-0.40,-0.29,and-0.21 V on W(Mo,Nb,Ta)-(N_(2))2N_(2)/G,*** is suggested that utilizing the reorganization of local coordination environments of SACs by high coverage of reactant molecules under reaction condition can not only enhance the activity at lower limiting-potential but also improve the ammonia selectivity.

关键词： nitrogen reduction reaction single atom catalysis local structure reorganization doped graphene electroreduction

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Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers

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Journal of Materials Science & Technology 2020年第15期47卷 44-58页

作者： Kritesh Kumar Gupta Tanmoy Mukhopadhyay Aditya Roy Sudip Dey Department of Mechanical Engineering National Institute of Technology SilcharSilcharIndia Department of Aerospace Engineering Indian Institute of Technology KanpurKanpurIndia

Doping in pristine 2 D materials brings about the advantage of modulating wide range of mechanical properties ***,intrinsic defects(such as Stone-Wales and nanopore) in such hybrid materials are inevitable due to complex manu facturing and synthesis *** that,de fects and irregularities can be intentionally induced in a pristine nanostructure for multi-synchronous modulation of various multi-functional *** the case may be,in order to realistically analyse a doped graphene sheet,it is of utmost importance to investigate the compound effect of doping and defects in such 2 D *** we present a molecular dynamics based investigation for probing mechanical properties(such as Young’s modulus,post-elastic behaviour,failure strength and strain)of doped graphene(C14 and Si) coupling the effect of inevitable *** sensitivity of defect and doping are systematically analyzed considering different rational *** study reveals the effects of individual defects and doping along with their possible compounded influences on the failure stress,failure strain,Young’s modulus and constitutive relations beyond the elastic *** detailed mechanical characterization under the practically relevant compound effects would allow us to access the viability of adopting doped graphene in various multifunctional nanoelectromechanical devices and systems in a realistic situation.

关键词： Defect in graphene doped graphene Defected 2D material Temperature-dependent mechanical properties Spatial sensitivity of defect and doping

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氮硫双掺杂的石墨烯氧化物用作染料敏化太阳能电池对电极（英文）

氮硫双掺杂的石墨烯氧化物用作染料敏化太阳能电池对电极（英文）

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第一届新型太阳能电池暨钙钛矿太阳能电池学术研讨会

作者：罗强郝锋林红 State Key Laboratory of New Ceramics & Fine Processing School of Material Science and EngineeringTsinghua University

Developing metal-free electrocatalysts with both high performance and low-cost for the reduction reaction at the cathode of dye-sensitized solar cells(DSCs) is critical for further cost reduction and large-scale implementation of DSCs. Here, sulfur-doped graphene(SRGO), nitrogen and sulfur dual-doped graphene(NSRGO) were applied as highly efficient metal-free electrocatalysts for DSCs in disulfide/thiolate redox couple.. It was found that SRGO and NSRGO exhibited outstanding electrochemical performance toward catalyzing the disulfide/thiolate redox couple. The DSC devices based on SRGO and NSRGO counter electrodes showed power conversion efficiency of 4.23% and 4.73% respectively. The currently reported SRGO and NSRGO demonstrate not only the attractive feasibility of replacing platinum cathodes with abundant carbon materials for novel iodine-free electrolytes, but also the sensible heteroatoms doping of graphene might be promising directions for further cathode candidates for iodine-free DSCs.

关键词： Dye-sensitized solar cell counter electrode doped graphene catalytic activity

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