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Computational design of bimetallic Tm_(2)@g-C_(9)N_(4)electrocatalysts for enhanced CO reduction toward C_(2)products

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Chinese Chemical Letters 2024年第7期35卷 484-490页

作者： Jiajun Wang Guolin Yi Shengling Guo Jianing Wang Shujuan Li Ke Xu Weiyi Wang shulai lei Tianjin Key Laboratory of Structure and Performance for Functional Molecules College of ChemistryTianjin Normal UniversityTianjin 300387China Department of Chemical Physics&Hefei National Laboratory for Physical Sciences at Microscale University of Science and Technology of ChinaHefei 230026China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Hubei Longzhong Laboratory Xiangyang 441053China

Electrochemical CO reduction(ECOR)as a potential strategy for producing valuable chemicals and fuels has captured substantial ***,the currently available electrocatalysts suffer from poor selectivity and low Faradaic efficiency,limiting their industrial ***,we systematically investigate the potential of homonuclear bimetallic electrocatalysts,Tm_(2)@C_(9)N_(4)(TM=Fe,Co,Ni,and Cu),for the ECOR through extensive density functional theory *** findings suggest that all four proposed monolayers exhibit exceptional stability,making them highly suitable for experimental synthesis and practical ***,these transition-metal dual atoms anchored on C_(9)N_(4)monolayers show great potential in facilitating the production of high-value C_(2)products,such as C_(2)H_(5)OH and C_(2)H_(4),due to the significantly low limiting potentials(-0.06~-0.46 V)and small kinetic energy barriers(0.54–1.08 eV)for the CO coupling ***,with the exception of Ni_(2)@C_(9)N_(4),these bimetallic catalysts demonstrate the impressive suppression of the competitive hydrogen evolution reaction(HER),leading to a high selectivity for C_(2)products in *** predictions would accelerate the development of high-performance C_(9)N_(4)-based dual-atom catalysts for the ECOR.

关键词： C_(9)N_(4)monolayer Double-atom catalysts CO electroreduction Multi-carbon products Density functional theory

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HSH-C_(10):A new quasi-2D carbon allotrope with a honeycomb-star-honeycomb lattice

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Chinese Chemical Letters 2022年第8期33卷 3941-3946页

作者： Qian Gao Lifu Zhang Caiyan Zheng shulai lei Shujuan Li Zhenpeng Hu School of Physics Nankai UniversityTianjin 300071China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Institute of Mathematics Free University of BerlinArnimallee 6Berlin D-14195Germany

Two-dimensional(2 D)materials with honeycomb,kagome or star lattice have been intensively studied because electrons in such lattices could give rise to exotic quantum *** order to improve structural diversity of 2 D materials to achieve unique properties,here we propose a new quasi-2 D honeycombstar-honeycomb(HSH)lattice based on first-principles calculations.A carbon allotrope named HSH-C_(10) is designed with the HSH lattice,and its mechanical properties have been intensively investigated through total energy,phonon dispersion,ab initio molecular dynamic simulations,as well as elastic constants *** the classical covalent bonds,there is an interesting charge-shift bond in this material from the chemical bonding ***,through the analysis of electronic structure,HSH-C_(10) is predicted to be a semiconductor with a direct band gap of 2.89 e V,which could combine the desirable characteristics of honeycomb and star ***,by modulating coupling strength,a flat band near the Fermi level can be obtained in compounds HSH-C_(6)Si_(4) and HSH-C_(6)Ge_(4),which have potential applications in *** into such mixed lattice would inspire new materials with properties we have yet to imagine.

关键词： Carbon allotrope Two-dimensional lattice Charge-shift bond Flat band First-principles

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Manipulating hot carrier cooling in silicon phononic crystals opens new application opportunities

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中国化学快报:英文版 2023年第9期34卷 1-2页

作者： Peng Zhou Shaojuan Lu Wangnan Li shulai lei State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Hubei Institute of Aerospace Chemotechnology Xiangyang 441003China Hubei Longzhong Laboratory Xiangyang 441000China

Phononic crystals(PnCs)have had a multiple of important and promising applications such as sonic diodes,acoustic cloaking,optomechanic,and thermoelectrics[1–5].Undoubtably,it is of significance to explore new finding... 详细信息

关键词： diodes application finding

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Highly efficient photocatalytic reduction of nitrogen into ammonia by single Ru atom catalyst supported by BeO monolayer

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Chinese Chemical Letters 2022年第1期33卷 399-403页

作者： Saifei Yuan Beixi Xu Shujuan Li Wenbiao Zhu shulai lei Wenyue Guo Hao Ren School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Institute of Mathematics Free University of BerlinArnimallee 6D-14195 BerlinGermany

Ammonia(NH_(3))is one of the most important building blocks of the chemical industry and a promising sustainable energy *** production of NH_(3)via the Haber-Bosch process requires high temperature and high pressure,which is energy demanding and suffers safety *** nitrogen reduction reaction(NRR)is a green and sustainable route for NH_(3) production,and has been expected to be an alternative for NH_(3)production under mild ***,solar-driven N_(2)activated has appeared as the bottleneck for photocatalytic *** this work,we propose that single Ru atom supported by BeO monolayer is a promising photocatalytic single atom catalyst(SAC)for efficient N_(2)activation with visible *** high efficiency originates from the enhanced absorption in the visible range,as well as the back-donation mechanism when N_(2)were adsorbed on the *** results show that N_(2)can be efficiently activated by the Ru/BeO SAC and be reduced to NH_(3) with extremely low limiting potential of-0.41 *** NRR process also exhibits dominate selectivity respect to hydrogen evolution.

关键词： Nitrogen reduction reaction Single atom catalyst Monolayer Ab initio Optical absorption spectra

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Selective conformer detection of short-lived base pair tautomers: A computational study of the unusual guanine-cytosine pairs using ultrafast resonance Raman spectroscopy

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中国化学快报:英文版 2023年第10期34卷 252-258页

作者： Baoling Tian Yizhou Fang shulai lei Ke Xu Chaozheng He Shujuan Li Hao Ren College of Chemistry and Pharmaceutical Sciences Qingdao Agricultural UniversityQingdao 266109China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Institute of Chemistry Free University of BerlinArnimallee 22Berlin D-14195Germany Hubei Longzhong Laboratory Xiangyang 441000China Institute of Environment and Energy Catalysis School of Materials Science and Chemical EngineeringXi’an Technological UniversityXi’an 710021China School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China

Base pair mismatch has been regarded as the main source of DNA point mutations, where minor shortlived tautomers were usually involved. However, the detection and characterization of these unnatural species pose challenges to existing techniques. Here, by using systematic structural and ultrafast resonance Raman(RR) spectral analysis for the four possible conformers of guanine-cytosine base pairs, the prominent marker Raman bands were identified. We found that the hydrogen bonding vibrational region from 2300 cm^(-1) to 3700 cm^(-1) is ideal for the identification of these short live species. The marker bands provide direct evidence for the existence of the tautomer species, thus offering an effective strategy to detect the short-lived minor species. Ultrafast resonance Raman spectroscopy would be a powerful tool to provide direct evidence of critical dynamical details of complex systems involving protonation or tautomerization.

关键词： Guanine-cytosine pair Hydrogen bonding Tautomer Resonance Raman Vibronic coupling

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Computational prediction of Mo_(2)@g-C_(6)N_(6) monolayer as an efficient electrocatalyst for N_(2) reduction

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Chinese Chemical Letters 2022年第10期33卷 4623-4627页

作者： Jiajun Wang Mengyao Shi Guolin Yi Lu Wang shulai lei Ke Xu Shujuan Li Jianshuai Mu Tianjin Key Laboratory of Structure and Performance for Functional Molecules College of ChemistryTianjin Normal UniversityTianjin 300387China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Institute of Mathematics Free University of BerlinBerlin D-14195Germany

Electrocatalytic nitrogen reduction reaction(NRR)is an environmentally friendly method for sustainable ammonia synthesis under ambient *** for efficient NRR electrocatalysts with high activity and selectivity is currently urgent but remains great ***,we systematically investigate the NRR catalytic activities of single and double transition metal atoms(TM=Fe,Co,Ni and Mo)anchored on g-C_(6)N_(6) monolayers by performing first-principles *** on the stability,activity,and selectivity analysis,Mo_(2)@g-C_(6)N_(6) monolayer is screened out as the most promising candidate for *** exploration of the reaction mechanism demonstrates that the Mo dimer anchored on g-C_(6)N_(6) can sufficiently activate and efficiently reduce the inert nitrogen molecule to ammonia through a preferred distal pathway with a particularly low limiting potential of -0.06 *** addition,we find that Mo_(2)@g-C_(6)N_(6) has excellent NRR selectivity over the competing hydrogen evolution reaction,with the Faradaic efficiency being 100%.Our work not only predicts a kind of ideal NRR electrocatalyst but also encouraging more experimental and theoretical efforts to develop novel double-atom catalysts(DACs)for NRR.

关键词： g-C_(6)N_(6)monolayer Double-atom catalysts Nitrogen reduction reaction Hydrogen evolution reaction Limiting potential Density functional theory

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Synergy of a hierarchical porous morphology and anionic defects of nanosized Li_(4)Ti_(5)O_(12) toward a high-rate and large-capacity lithium-ion battery

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Journal of Energy Chemistry 2021年第3期30卷 699-711页

作者： Yanan Li Qianlin Chen Qiangqiang Meng shulai lei Fangxiang Song Jingbo Ma School of Chemistry and Chemical Engineering Guizhou UniversityGuiyang 550025GuizhouChina School of Pharmaceutical Sciences Guizhou University of Traditional Chinese MedicineGuiyang 550025GuizhouChina National&Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas Guiyang 550025GuizhouChina School of Physics and Materials Engineering Hefei Normal UniversityHefei 230601AnhuiChina Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053HubeiChina

Exploring electrode materials with a high volumetric energy density and high rate capability remains of a great challenge for nanosized-Li_(4)Ti_(5)O_(12)(LTO)***,hierarchical porous Ti^(3+)-C-N-Br co-doped LTO(LTOCPB-CC)is synthesized using carboxyl-grafted nanocarbon(CC)and cetylpyridinium bromide(CPB)as combined structure-directing ***^(4+)-O-CPB/Li^(+)-CC is designed as a new molecular chelate,in which CPB and CC promote the uniform mixing of Li^(+)and Ti^(4+)and control the morphology of TiO_(2) and the final *** defects(oxygen vacancies and ion dopants)formed during the annealing process increase the electron/hole concentration and reduce the band gap,both of which enhance the n-type electron modification of ***-prepared LTOCPB-CC has a large specific surface area and high tap density,as well as a high electronic conductivity(2.84×10^(-4) S cm^(-1))and ionic conductivity(3.82×10^(-12)cm^(2) s^(-1)),which are responsible for its excellent rate capability(157.7 mA h g^(-1) at 20 C)and stable long-term cycling performance(0.008% fade per cycle after 1000 cycles at 20 C).

关键词： Lithium titanate Hierarchical morphology Porous Defects Lithium-ion batteries

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Structural insights of catalytic intermediates in dialumene based CO_(2) capture: Evidences from theoretical resonance Raman spectra

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Chinese Chemical Letters 2021年第8期32卷 2469-2473页

作者： Baoling Tian Shujuan Li shulai lei Liangxu Lin Wenyue Guo Hao Ren College of Chemistry and Pharmaceutical Sciences Qingdao Agricultural UniversityQingdao 266109China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China ARC Centre of Excellence for Electromaterials Science Intelligent Polymer Research InstituteAustralia Institute for Innovative Materials(AIIM)Innovation CampusUniversity of WollongongWollongong 2519Australia School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China

CO_(2) capture is considered as one of the most ideal strategies for solving the environmental issues and against global ***,experimental evidence has suggested that aluminum double bond(dialumene) species can capture CO_(2) and further convert it into value-added ***,the catalytic application of these species is still in its *** the dynamics mechanism of CO_(2) fixation and the detailed structures of catalytic intermediates are not well *** this work,we investigate the structure dependent resonance Raman(RR) signals for different reaction ***-initio simulations of spontaneous resonance Raman(spRR) and time-domain stimulated resonance Raman(stRR) give spectral signatures correlated to the existence of different intermediates during the CO_(2)-dialumene binding *** unique Raman vibronic feature s contain rich structural information with high temporal resolution,enabling to monitor the transient catalytic intermediates under reaction *** work shows that RR can be used to monitor intermediates during the dialumene based CO_(2) capture *** spectral features not only provide insight into the structural information of intermediate species,but also allow a deeper understanding of the dynamical details of this kind of catalytic process.

关键词： Resonance Raman Ab initio Catalytic intermediate Dialumene CO_(2)capture Ultrafast spectroscopy

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Two-dimensional blue-phase CX(X=S,Se)monolayers with high carrier mobility and tunable photocatalytic water splitting capability

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Chinese Chemical Letters 2021年第6期32卷 1977-1982页

作者： Shengcai Li Mengyao Shi Jiahui Yu Shujuan Li shulai lei Liangxu Lin Jiajun Wang Tianjin Key Laboratory of Structure and Performance for Functional Molecules Key Laboratory of Inorganic-Organic Hybrid Functional Materials ChemistryMinistry of EducationCollege of ChemistryTianjin Normal UniversityTianjin 300387China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China ARC Centre of Excellence for Electromaterials Science Intelligent Polymer Research InstituteAustralia Institute for Innovative Materials(AIIM)Innovation CampusUniversity of WollongongWollongong 2519Australia

Photocatalytic water splitting utilizing solar energy is considered as one of the most ideal strategies for solving the ene rgy and environmental ***,two-dimensional(2 D)materials with an intrinsic dipole show great chance to achieve excellent photocatalytic *** this work,blue-phase monolayer carbon monochalcogenides(CX,X=S,Se)are constructed and systematically studied as photocatalysts for water splitting by performing first-principles calculations based on density functional *** confirming the great dynamical,thermal,and mechanical stability of CX monolayers,we observe that they possess moderate band gaps(2.41 eV for CS and 2.46 eV for CSe)and high carrier mobility(3.23×10^(4)cm^(2)V^(^(-1))s^(-1)for CS and 4.27×10^(3)cm^(2)V^(-1)s^(-1)for CSe),comparable to those of many recently reported 2 D ***,these two monolayer materials are found to have large intrinsic dipole(0.43 D for CS and 0.51 D for CSe),thus the build-in internal electric field can be selfintroduced,which can effectively drive the separation of photongenerated *** importantly,the well-aligned band edge as well as rather pronounced optical absorption in the visible-light and ultraviolet regions further ensure that our proposed CX monolayers can be used as high efficient photocatalysts for water ***,the effects of external strain on the electronic,optical and photocatalytic properties of CX monolayers are also *** theoretical predictions will stimulate further work to open up the energy-related applications of CX monolayers.

关键词： First-principle calculations Carbon monochalcogenides Carrier mobility Optical absorption Water splitting

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First-principles calculations of stability of graphene-like BC_(3) monolayer and its high-performance potassium storage

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Chinese Chemical Letters 2021年第2期32卷 900-905页

作者： Lijie Zhao Yi Li Guangyao Zhou shulai lei Jinli Tan Liangxu Lin Jiajun Wang Tianjin Key Laboratory of Structure and Performance for Functional Molecules College of ChemistryTianjin Normal UniversityTianjin 300387China Key Laboratory of Computer Vision and Systems(Ministry of Education) School of Computer Science and EngineeringTianjin University of TechnologyTianjin 300384China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China ARC Centre of Excellence for Electromaterials Science Intelligent Polymer Research InstituteAustralia Institute for Innovative Materials(AIIM)Innovation CampusUniversity of WollongongWollongong 2519Australia

With increasing demand for renewable energy,graphene-like BC_(3) monolayer as high performance electrode materials for lithium and sodium batteries are drawing more attention ***,its structural stability,potassium storage properties and strain effect on adsorption properties of alkali metal ions have not been reported *** this work,phonon spectra,AIMD simulations and elastic constants of graphene-like BC_(3) monolayer are *** results show that graphene-like BC_(3) monolayer possesses excellent structural stability and the maximum theoretical potassium storage capacity can reach up to 1653 mAh/g with the corresponding open circuit voltages 0.66 *** to potassium atom can be effectively adsorbed at the most energetically favorable h-CC site with obvious charge transfer,making adsorbed graphene-like BC_(3) monolayer change from semiconductor to metal which is really good for electrode ***,the migrations potassium atom on the graphene-like BC_(3) monolayer is rather fast with the diffusion barriers as low as 0.12 eV,comparing lithium atom with a relatively large diffusion barrier of 0.46 ***,the tensile strains applied on the graphene-like BC3 monolayer have marginal effect on the adsorption and diffusion performances of lithium,sodium and potassium atoms.

关键词： First-principle calculations Storage capacity BC_(3)monolayer Adsorption Diffusion

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