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In-situ growth of CNTs encapsulating P-doped NiSe_(2) nanoparticles on carbon framework as efficient bifunctional electrocatalyst for overall water splitting

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Journal of Energy Chemistry 2021年第9期30卷 111-120页

作者： Jing Yu Wei-Jian Li Guibo Kao Cheng-Yan Xu Rongrong Chen Qi Liu Jingyuan Liu Hongsen Zhang Jun Wang Key Laboratory of Superlight Materials and Surface Technology Ministry of EducationCollege of Materials Science and Chemical EngineeringHarbin Engineering UniversityHarbin 150001China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China College of Nuclear Equipment and Nuclear Engineering Yantai UniversityYantai 264005China

Nickel diselenide(NiSe_(2)) is a promising low-cost catalyst for both hydrogen evolution reaction(HER) and oxygen evolution reaction(OER),due to its suitable d-electron configuration and high electrical *** representative elements,e.g.,Co,Fe and P,have been utilized as cation or anion to promote the electrocatalytic activity of NiSe_(2) by modulating the interaction with Se element,whilst the catalyst stability is less *** this work,the catalytic Ni nanoparticles were in-situ encapsulated in carbon nanotubes grown on three-dimensional conducting carbon *** phosphorization and selenization yield dispersed P-doped NiSe_(2) nanoparticles protected by carbon shell with highly exposed yet stable active sides,resulting in significantly promoted HER and OER activities as well as accelerated *** detail,the P-NiSe_(2)@N-CNTs/NC hybrid catalyst deliver low overpotentials of 95 and 306 mV at10 mA cm^(-2) for HER and OER in alkaline media,*** calculations reveal that P doping reduces the electron density surrounding Ni atoms while accumulates the charges to Se, respectively,which in turn reduces the energy barriers for both water dissociation and intermediates adsorption for both HER and *** a concept of proof,a cell assembled by P-NiSe_(2)@N-CNTs/NC hybrid catalystbased anode and cathode performs a low applied voltage of 1.609 V to reach 10 mA cm^(-2),and outstanding long-term stability.

关键词： Electrocatalyst NiSe_(2) Doping Water splitting dft calculations

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Free-standing phosphorous-doped molybdenum nitride in 3D carbon nanosheet towards hydrogen evolution at all pH values

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Journal of Energy Chemistry 2020年第11期29卷 44-51页

作者： Qiyou Wang Yan Zhang Wenpeng Ni Yi Zhang Tian Sun Jiaheng Zhang Junfei Duan Yang Gao Shiguo Zhang College of Materials Science and Engineering Hunan Province Key Laboratory for Advanced Carbon Materials and Applied TechnologyHunan UniversityChangsha 410082HunanChina School of Materials Science and Engineering Harbin Institute of TechnologyShenzhen 518055GuangdongChina School of Materials Science and Engineering Changsha University of Science and TechnologyChangsha 410004HunanChina

Highly efficient electrocatalysts towards hydrogen evolution reaction(HER) with large current density at all-pH values are critical for the sustainable hydrogen production. Herein, we report a free-standing HER electrode, phosphorous-doped molybdenum nitride nanoparticles embedded in 3-dimentional carbon nanosheet matrix(P-Mo2N-CNS) fabricated via one-step carbonization and in-situ formation. The asprepared catalyst shows free-standing architecture with interconnected porous microstructure. P-doped Mo2N nanoparticles with an average diameter of 4.4 nm are well embedded in the 3-dimentional vertical carbon nanosheets matrix. Remarkable electrocatalytic HER performance is observed in alkaline, neutral and acidic media at large current densities. The overpotential of P-Mo2N-CNS to drive a current density of 100 mA cm-2 in 0.5 M H2SO4 and 1.0 M PBS is only 181 and 221 mV, respectively. In particular, the current density reaches up to 1000 mA cm-2 at a low overpotential of 256 mV in 1.0 M KOH, much better than that of the commercial Pt/C catalyst. Density functional theory calculations suggest the optimized H sorption kinetics on Mo2N after P doping, elucidating the superior activity.

关键词： Hydrogen evolution reaction Molybdenum nitride Heteroatoms doping Free-standing catalyst dft calculations

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Defect-designed Mo-doped BiVO_(4)photoanode for efficient photoelectrochemical degradation of phenol

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Journal of Materials Science & Technology 2023年第34期165卷 225-234页

作者： Mufeng Yu Yiming Tang Yuxin Liao Wanhan He Xin-xin Lu Xin Li School of Environment Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety&MOE Key Laboratory of Theoretical Chemistry of EnvironmentSouth China Normal UniversityGuangzhou 510006China PetroChina Shenzhen New Energy Research Institute Shenzhen 518052China Institute of Biomass Engineering Key Laboratory of Energy Plants Resource and UtilizationMinistry of Agriculture and Rural AffairsSouth China Agricultural UniversityGuangzhou 510642China

The monoclinic scheelite BiVO_(4)has impressive properties such as a narrow energy band gap,exceptional stability,and extended absorption in visible light,making it a suitable ***,the BiVO_(4)material encounters challenges such as the high recombination rate of photogenerated electronhole pairs and poor photoelectron conductivity,which limits photocatalytic *** address this problem,we developed Mo-doped BiVO_(4)films on FTO substrates for photoelectrocatalytic degradation of *** exposed to visible light,the Mo-BiVO_(4)film attained a 70%degradation of phenol in 120 min with a 1.2 V ***/AgCl bias—a 3.7 times improvement from pristine BiVO_(4).Mo-doping facilitates better migration and separation of electron-hole pairs and increases the concentration of photogenerated carriers,leading to an upward shift of the valence band potential direction,and an improvement in oxidation ***,density-functional theory(dft)calculations were used to explain how Modoping with BiVO_(4)improves the adsorption energy to phenol degradation intermediates,emphasizing its effectiveness in promoting phenol ***,with the inclusion of dft calculations,this work provides a more comprehensive understanding of the mechanism underlying the enhancement of photocatalytic activity by Mo-doped BiVO_(4),which is crucial information for the further development of effective and efficient photoanodes.

关键词： BiVO_(4) Doping Photoelectrocatalysis Phenol dft calculations

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Multi-branched AgAuPt nanoparticles for efficient electrocatalytic hydrogen evolution:Synergism of tip-enhanced electric field effect and local electric field effect

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Journal of Energy Chemistry 2023年第6期81卷 339-348,I0008页

作者： Wenliang Liu Xiaohan Li Yuqi Wang Debo Yang Zongzhen Guo Mengfei Liu Jiqian Wang State Key Laboratory of Heavy Oil Processing College of Chemistry and Chemical EngineeringChina University of Petroleum(East China)Qingdao 266580ShangdongChina

High-curvature multi-noble metallic heterostructures can effectively enhance the electrocatalytic hydrogen evolution performance by utilizing the synergism of tip-enhanced electric field effect and local electric field ***,we report a two-step synthesis strategy to obtain multi-branched high-curvature Ag Au Pt heterostructure,firstly amino acids-induced growth of Au branches on Ag nanocubes,and secondly L-AA reduction of H_(2)PtCl_(6) to incorporate tiny Pt nanoparticles on Au *** D-CAgAuPt results in a low overpotential of 38 m V to deliver a cathodic current density of 10 m A cm^(-2),which is superior to commercial 20%Pt/C(46 m V).The strong electronic interactions between multi-noble metals intrinsically enhance the durability and stability of the *** intrinsic mechanism of promoting HER performance is investigated and revealed in-depth via the FDTD simulations and dft *** addition,D-CAg Au Pt can also achieve efficient and stable hydrogen evolution in a proton exchange membrane electrolyzer,which has the potential for commercial practical *** work designs a novel multi-branched high-curvature multi-noble metallic heterostructure,and fully provides insights into the generical and efficient enhancement of electrocatalytic HER performance of multi-noble metallic heterostructures.

关键词： High-curvature AgAuPt heterostructures Hydrogen evolution FDTD simulations dft calculations

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Insight into the dynamic adsorption behavior of graphene oxide multichannel architecture toward contaminants

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Chinese Journal of Chemical Engineering 2023年第1期53卷 124-132页

作者： Jian Tian Gen Li Wang He Kok Bing Tan Daohua Sun Junfu Wei Qingbiao Li Department of Chemical and Biochemical Engineering College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China College of Chemistry and Chemical Engineering Tiangong UniversityTianjin 300387China College of Food and Biological Engineering Jimei UniversityXiamen 361021China

Graphene oxide(GO) channels exhibit unique mass transport behaviors due to their flexibility, controllable thinness and extraordinary physicochemical properties, enabling them to be widely used for adsorption and membrane separation. Nevertheless, the adsorption behavior of nanosized contaminants within the channels of GO membrane has not been fully discussed. In this study, we fabricated a GO membrane(PGn, where n represents the deposition cycles of GO) with multi channels via the crosslinking of GO and multibranched poly(ethyleneimine)(PEI). Phenol was used as molecular probe to determine the correlations between dynamic adsorption behavior and structural parameters of the multilevel GO/PEI membrane. PG8 shows higher adsorption capacities and affinity, which is predominantly attributed to the multichannel structure providing a large specific surface for phenol adsorption, enhancing the accessibility of active sites for phenol molecules and the transport of phenol. Density functional theory calculations demonstrate that the adsorption mechanism of phenol within GO channel is energetically oriented by hydrogen bonds, which is dominated by oxygen-containing groups compared to amino groups. Particularly, the interfaces which facilitate strong π-π interaction and hydrogen bonds maybe the most active regions. Moreover, the as-prepared PG8 membrane showed outstanding performance for other contaminants such as methyl orange and Cr(VI). It is anticipated that this study will have implications for design of GO-related environmental materials with enhanced efficiency.

关键词： Graphene oxide Multichannel Adsorptive behavior Phenol dft calculations

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Adsorption of glycine at the anatase TiO_(2)/water interface: Effects of Ca^(2+) ions

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Journal of Environmental Sciences 2023年第6期128卷 26-34页

作者： Yanli Yang Jiaqi Liu Mengyao Zhu Shengping Dou Lei Ding School of Public Health Cheeloo College of MedicineShandong UniversityChina Environment Research Institute Shandong UniversityQingdao 266237China

Adsorption reactions of amino acids(AAs)on TiO_(2) nanoparticles(NPs)play an important role in the available nutrients in soils and *** pH effects on glycine adsorption have been studied,but little is known about its coadsorption with Ca^(2+)at the molecular *** attenuated total reflectance Fourier transform infrared(ATR-FTIR)flow-cell measurements and density functional theory(dft)calculationswere used to determine the surface complex and corresponding dynamic adsorption/desorption *** structures of glycine adsorbed onto TiO_(2) were closely associated with its dissolved species in the solution *** presence of Ca^(2+)exerted different influences on glycine adsorption within pH 4−11,thus affecting its migration rate in soils and *** mononuclear bidentate complex at pH 4−7,involving the COO−moiety of zwitterionic glycine,remained unchanged in the absence and presence of Ca^(2+).At pH 11,the mononuclear bidentate complex with deprotonated NH2 can be removed from the TiO_(2) surface upon coadsorption with Ca^(2+).The bonding strength of glycine on TiO_(2) was much weaker than that of the Ca-bridged ternary surface *** adsorption was inhibited at pH 4 but was enhanced at pH 7 and 11.

关键词： Amino acid Coadsorption with Ca^(2+) Dynamic process ATR-FTIR spectroscopy dft calculations

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Effects of interfacial wettability on arc erosion behavior of Zn_(2)SnO_(4)/Cu electrical contacts

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Journal of Materials Science & Technology 2022年第14期109卷 64-75页

作者： Wei-Jian Li Zi-Yao Chen Hao Jiang Xiao-Han Sui Cong-Fei Zhao Liang Zhen Wen-Zhu Shao School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China College of Nuclear Equipment and Nuclear Engineering Yantai UniversityYantai 264005China National Key Laboratory of Precision Hot Processing of Metals Harbin Institute of TechnologyHarbin 150001China

Interface wettability is a vital role in directly impacting the electrical contact characteristics of oxides/Cubased composites under arc *** its influence mechanism,especially at atomic/electronic scales,is significant but challenging for the rational design of oxides/Cu ***,we designed Zn_(2)SnO_(4)/Cu electrical contacts aiming to solve the poor wettability of SnO_(2)/Cu *** was found that Zn_(2)SnO_(4)could remarkably improve the arc resistance of Cu-based electrical contacts,which was benefited by the excellent interface wettability of Zn_(2)SnO_(4)/*** characterization of eroded surface indicated that Zn_(2)SnO_(4)particles distributed uniformly on the contact surface,leading to stable electrical contact ***,SnO_(2)considerably deteriorated the arc resistance of SnO_(2)/Cu composite by agglomerating on the *** effect mechanism of wettability on arc resistance was investigated through density function theory(dft)*** revealed that strong polar covalent bonds across the Zn_(2)SnO_(4)/Cu interface contributed to improving the interfacial adhesion strength/wettability and thus significantly enhanced the arc *** binary SnO_(2)/Cu interface,ionic bonds resulted in weak interface adhesion,giving rise to deterioration of electrical contact *** work discloses the bonding mechanism of oxide/Cu interfaces and paves an avenue for the rational design of ternary oxide/Cu-based electrical contact materials.

关键词： Zn_(2)SnO_(4)/Cu electrical contacts Arc erosion Wettability dft calculations Electronic structure

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Single molecular insight into steric effect on C-terminal amino acids with various hydrogen bonding sites

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Chinese Chemical Letters 2022年第10期33卷 4649-4654页

作者： Yunzhi Xie Chunhua Liu Linxiu Cheng Yulan Fan Huifang Li Wei Liu Lei Zhu Xun Li Ke Deng Qingdao Zeng Shoufa Han State Key Laboratory for Physical Chemistry of Solid Surfaces Department of Chemical BiologyCollege of Chemistry and Chemical EngineeringThe Key Laboratory for Chemical Biology of Fujian ProvinceThe MOE Key Laboratory of Spectrochemical Analysis&Instrumentationand Innovation Center for Cell Signaling NetworkXiamen UniversityXiamen 361005China Jiangxi Provincial Key Laboratory of Low-Carbon Solid Waste Recycling School of Geography and Environmental EngineeringGannan Normal UniversityGanzhou 341000China Jiangxi Key Laboratory of Organo-Pharmaceutical Chemistry Chemistry and Chemical Engineering CollegeGannan Normal UniversityGanzhou 341000China CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in NanoscienceNational Center for Nanoscience and Technology(NCNST)Beijing 100190China

Amino acids are basic units to construct a protein with the assistance of various *** this building process,steric hindrance derived from amino acid side groups or side chains is a factor that could not be *** this contribution,adsorption behaviors of C-terminal amino acid derivatives with amino acid residues fused in 3,4,9,10-perylenetetracarboxylic dianhydride were investigated by scanning tunneling microscopy(STM)and density functional theory(dft)calculations at various liquid/solid *** results at 1-phenyloctane/HOPG interface show that N,N'-3,4,9,10-perylenedicarboximide(GP)and N,N'-methyl-3,4,9,10-perylenedicarboximide(AP)formed linear and herringbone structures,*** driving force could be attributed to different H-bonding sites induced by steric hindrance at side groups.N,N'-Benzyl-3,4,9,10-perylenedicarboximide(PP)generates both linear and herringbone structures because steric hindrance changes the H-bonding sites between PP molecules,whereas N,N'-isopropyl-3,4,9,10-perylenedicarboximide(LP)failed to be imaged because of strong steric hindrance coming from larger side *** further investigate the impact of steric hindrance,we utilized octanoic acid(OA)as solvent to capture the adsorption details of LP and *** found that OA molecules drag PP and LP molecules in a different direction to generate linear structure,impeding the molecular *** structure–solvent relationship shows that the steric hindrance is brought by the large side group,which makes it easier to recognize OA molecules at the *** results demonstrate that steric effect plays a significant role in altering interaction sites of the compounds during the adsorption process at the liquid/solid interface.

关键词： C-terminal amino acids Steric effect Bonding site Scanning tunneling microscopy dft calculations

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Synthesis and Evaluation of Photophysical Properties of C-3 Halogenated Derivatives of 2-Phenylimidazo[1,2-a]pyridine

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Chinese Journal of Chemistry 2022年第19期40卷 2313-2328页

作者： Hong Chen Yanyan Wang Qingjie Liu Yanchun Guo Shuxia Cao Yufen Zhao College of Chemistry Zhengzhou UniversityZhengzhouHenan450001 China Institute of Drug Discovery Technology Ningbo UniversityNingboZhejiang315211 China

A CuX-mediated regioselective halogenation reaction of 2-phenylimidazo[1,2-a]pyridine in the presence of oxygen is introduced in this *** reaction provides an effective method for the production of C-3 halogenated 2-phenylimidazo[1,2-a]pyridines with a yield of up to 96%.A plausible mechanism for the formation of title compounds via 2-phenylimidazo[1,2-a]pyridine–CuX complex intermediate is *** structure of representative compounds is established by the single crystal XRD *** electronic structure,corroborated by Hirshfeld surface analysis and dft calculations,rationalizes characters of relevant absorptions and emission as well as large Stokes shifts.

关键词： Imidazole[1,2-a]lpyridine Halogenation Cuprous halide dft calculations Photophysical properties

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Topological crystalline insulator nanomembrane with strain-tunable band gap

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Nano Research 2015年第3期8卷 967-979页

作者： Xiaofeng Qian Liang Fu Ju Li Department of Nuclear Science and Engineering and Department of Materials Science and Engineering Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA Department of Physics Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA

The ability to fine-tune band gap and band inversion in topological materials is highly desirable for the development of novel functional devices. Here we propose that the electronic properties of free-standing nanomernbranes of the topological crystalline insulators （TCI） SnTe and Pb1-xSnx（Se,Te） are highly tunable by engineering elastic strain and membrane thickness, resulting in tunable band gap and giant piezoconductivity. Membrane thickness governs the hybridization of topological electronic states on opposite surfaces, while elastic strain can further modulate the hybridization strength by controlling the penetration length of surface states. We propose a frequency-resolved infrared photodetector using force-concentration induced inhomogeneous elastic strain in TCI nanomembranes with spatially varying width. The predicted tunable band gap accompanied by strong spin-textured electronic states will open new avenues for fabricating piezoresistive devices, infrared detectors and energy-efficient electronic and spintronic devices based on TCI nanomembrane.

关键词： elastic strain engineering pseudoheterostructure infrared photodetector metal-insulatortransition dft calculations

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