Molecular structure characterization of middle-high rank coal via^(13)C NMR,XPS,and FTIR spectroscopy

Elemental analysis,nuclear magnetic resonance carbon spectroscopy(^(13)C-NMR),X-ray photoelectron spectroscopy(XPS)and Fourier transform infrared spectroscopy(FTIR)experiments were carried out to determine the existence of aromatic structure,heteroatom structure and fat structure in coal.MS(materials studio)software was used to optimize and construct a 3D molecular structure model of coal.A method for establishing a coal molecular structure model was formed,which was“determination of key structures in coal,construction of planar molecular structure model,and optimization of three-dimensional molecular structure model”.The structural differences were compared and analyzed.The results show that with the increase of coal rank,the dehydrogenation of cycloalkanes in coal is continuously enhanced,and the content of heteroatoms in the aromatic ring decreases.The heteroatoms and branch chains in the coal are reduced,and the structure is more orderly and tight.The stability of the structure is determined by theπ-πinteraction between the aromatic rings in the nonbonding energy EN.Key Stretching Energy The size of EB determines how tight the structure is.The research results provide a method and reference for the study of the molecular structure of medium and high coal ranks.

Theoretical characterization of the adsorption configuration of pyrrole on Si(100)surface by x-ray spectroscopy

The possible configurations of pyrrole absorbed on a Si(100)surface have been investigated by x-ray photoelectron spectroscopy(XPS)and near-edge x-ray absorption fine structure(NEXAFS)spectra.The C-1s XPS and NEXAFS spectra of these adsorption configurations have been calculated by using the density functional theory(DFT)method and fullcore hole(FCH)approximation to investigate the relationship between the adsorption configurations and the spectra.The result shows that the XPS and NEXAFS spectra are structurally dependent on the configurations of pyrrole absorbed on the Si(100)surface.Compared with the XPS,the NEXAFS spectra are relatively sensitive to the adsorption configurations and can accurately identify them.The NEXAFS decomposition spectra produced by non-equivalent carbon atoms have also been calculated and show that the spectral features vary with the diverse types of carbon atoms and their structural environments.

Photoelectric characteristics of silicon P–N junction with nanopillar texture:Analysis of X-ray photoelectron spectroscopy

Silicon nanopillars are fabricated by inductively coupled plasma （ICP） dry etching with the cesium chloride （CsCl） islands as masks originally from self-assembly. Wafers with nanopillar texture or planar surface are subjected to phosphorus （P） diffusion by liquid dopant source （POCl3） at 870 ℃ to form P-N junctions with a depth of 300 nm. The X-ray photoelectron spectroscopy （XPS） is used to measure the Si 2p core levels of P-N junction wafer with nanopillar texture and planar surface. With a visible light excitation, the P-N junction produces a new electric potential for photoelectric characteristic, which causes the Si 2p core level to have a energy shift compared with the spectrum without the visible light. The energy shift of the Si 2p core level is -0.27 eV for the planar P-N junction and -0.18 eV for the nanopillar one. The difference in Si 2p energy shift is due to more space lattice defects and chemical bond breaks for nanopillar compared with the planar one.

Landscape of s-triazine molecule on Si(100) by a theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study

The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectroscopy（XPS） and the x-ray absorption near-edge structure（XANES） spectra of the interfacial structure of an s-triazine molecule adsorbed on Si（100） surface have been performed by the first principles, and the landscape of the s-triazine molecule on Si（100） surface has been described in detail. Both the XPS and XANES spectra have shown their dependence on different structures for the pristine s-triazine molecule and its several possible adsorbed configurations. By comparison with the XPS spectra, the XANES spectra display the strongest structural dependency of all of the studied systems and thus could be well applied to identify the chemisorbed s-triazine derivatives. The exploration of spectral components originated from non-equivalent carbons in disparate local environments has also been implemented for both the XPS and XANES spectra of s-triazine adsorbed configurations.

Band alignment of p-type oxide/ε-Ga2O3 heterojunctions investigated by x-ray photoelectron spectroscopy

Theε-Ga2O3 p-n heterojunctions(HJ)have been demonstrated using typical p-type oxide semiconductors(NiO or SnO).Theε-Ga2O3 thin film was heteroepitaxial grown by metal organic chemical vapor deposition(MOCVD)with three-step growth method.The polycrystalline SnO and NiO thin films were deposited on theε-Ga2O3 thin film by electron-beam evaporation and thermal oxidation,respectively.The valence band offsets(VBO)were determined by x-ray photoelectron spectroscopy(XPS)to be 2.17 eV at SnO/ε-Ga2O3 and 1.7 eV at NiO/ε-Ga2O3.Considering the bandgaps determined by ultraviolet-visible spectroscopy,the conduction band offsets(CBO)of 0.11 eV at SnO/ε-Ga2O3 and 0.44 eV at NiO/ε-Ga2O3 were obtained.The type-Ⅱband diagrams have been drawn for both p-n HJs.The results are useful to understand the electronic structures at theε-Ga2O3 p-n HJ interface,and design optoelectronic devices based onε-Ga2O3 with novel functionality and improved performance.

XPS Studies of Magnetic Multilayers

NiOx/Ni81Fe19 and Co/AlOx/Co magnetic multilayers were fabricated by reactive RF/DC magnetron sputtering on clean glass substrates and oxidized Si (100) substrates, respectively. The exchange biasing field (H-ex) between NiO4 and Ni81Fe19 as a function of NiOx oxidation states was studied by X-ray photoelectron spectroscopy (XPS). The oxidation states and the oxide thickness of Al layers in magnetic multilayer films consisting of Co/AlOx/Co were also analyzed. It is found that the H-sr of NiOx/Ni81Fe19 films only depends on Ni2+ but not on Ni3+ or Ni. The bottom Co can be completely covered by depositing an A I layer thicker than 2.0 nm. The oxide layer was Al2O3, and its thickness was 1.15 mn.

XPS Studies of Chemical States of NiO/NiFe Interface

Ta/NTiO/NiFe/Ta multilayers were prepared by radio frequency reactive and dc magnetron sputtering. The exchange coupling field between NiO and NiFe reached 9.6 x 10(3) A/m. The compositions and chemical states at the interface region of NiO/NiFe were studied using the X-ray photoelectron spectroscopy (XPS) and peak decomposition technique, The results show that there are two thermodynamically favorable reactions at NiO/NiFe interface: NiO+Fe = Ni + FeO and 3NiO+2Fe =3 Ni+Fe2O3. The thickness of the chemical reaction area estimated by angle-resolved XPS was about 1-1.5 nm. These interface reaction products appear magnetic defects, and the exchange coupling field H-ex and the coereivity H-c of NiO/NiFe are affected by these defects.

XPS and PAT Study on NiAl Phase Formed in a Superalloy by Pack Cementation

The NiAl phase prepared by pack cementation （PC） on a nickel base superalloy was investigated by X-ray photoelectron spectroscopy （XPS） and positron annihilation technique （PAT）. The focus was on the effect of the solid solution of the alloying element from substrate on the binding energy of Ni （Al） 2p peaks and vacancy concentration of the NiAI phase formed in a superalloy. The results showed that the binding energy of Ni 2p peak of the NiAI phase grown in a superalloy was shifted by up to 0.55 eV at the temperature from 850 to 1050℃ towards higher energies and the binding energy of Al 2p peak by up to 1.09 eV in comparison with the NiAl phase formed in pure Ni. The positron lifetimes obtained from the NiAl phase formed in a superalloy were found to be markedly lower than the theoretical values, indicating the decrease in vacancy concentration. The variation of binding energies and vacancy concentration are possibly due to the solid solution of the alloying atoms from the substrate into the NiAI lattice.

MAXIMUM ENTROPY DECONVOLUTION OF XPS PEAK

Necessity of XPS spectrum deconvolution, disadvantages of the traditional Fast Fourier Transform decon-volution method (FFT) , principle, method and advantages of Maximum Entropy Deconvolution Method (MEM) are de-scribed. Criteria for determing the number of data points sam-pled in MEM are the main point disccussed in the paper,some XPS deconvolution applications of our MEM software show that the MEM makes XPS deconvolution much easier than the traditional FFT method.

Adsorption of fluoride on clay minerals and their mechanisms using X-ray photoelectron spectroscopy

This research investigates the adsorptionmechanisms of fluoride(F)on four clay minerals(kaolinite,montmorillonite,chlorite,and illite)underdifferent F^(-)concentrations and reaction times by probingtheir fluoride superficial layer binding energies and elementcompositions using X-ray photoelectron spectroscopy(XPS).At high F^(-)concentrations(C_(0)=5-1000 mg·L^(-1)),the amount of F^(-)adsorbed(Q_(F)),amount of hydroxidereleased by clay minerals,solution F^(-)concentration,andthe pH increase with increasing C_(0).The increases areremarkable at C_(0)>50 mg·L^(-1).The QF increases significantlyby continuously modifying the pH level.At C_(0)<5-100 mg·L^(-1),clay minerals adsorb H+to protonatealuminum-bound surface-active hydroxyl sites in thesuperficial layers and induce F^(-)binding.As the C_(0)increases,F^(-),along with other cations,is adsorbed toform a quasi-cryolite structure.At C_(0)>100 mg·L^(-1),newminerals precipitate and the product depends on the criticalAl^(3+)concentration.At[Al^(3+)]>10^(-11.94)mol·L^(-1),cryoliteforms,while at[Al^(3+)]<10^(-11.94)mol·L^(-1),AlF_(3) is formed.At low C_(0)(0.3-1.5 mg·L^(-1)),proton transfer occurs,andthe F^(-)adsorption capabilities of the clay minerals increasewith time.

Al靶中稀土Y含量对薄膜CrAlTiN的影响

研究了Al靶中加入不同含量的稀土Y对CrAlTiN薄膜的影响。应用SEM、EDS、XPS、显微硬度计对薄膜样品进行分析。结果表明,在Al靶材中加入稀土Y后,不但提高了薄膜的厚度,而且随着稀土Y含量的增加,薄膜的表面相逐渐由CrN、Cr2N向Cr变化,Al的含量也是随着Y含量的增加而增加。CrAlTiN薄膜的硬度随着稀土Y含量的升高而降低,并且随着Y含量的升高而逐渐趋于1500 HV。

Annealing temperature dependent catalytic water oxidation activity of iron oxyhydroxide thin films

Nanostructured iron oxyhydroxide（Fe OOH） thin films have been synthesized using an electrodeposition method on a nickel foam（NF） substrate and effect of air annealing temperature on the catalytic performance is studied. The as-deposited and annealed thin films were characterized by X-ray diffraction（XRD）,X-ray photoelectron spectroscopy（XPS）, field emission scanning electron microscopy（FE-SEM） and linear sweep voltammetry（LSV） to determine their structural, morphological, compositional and electrochemical properties, respectively. The as-deposited nanostructured amorphous Fe OOH thin film is converted into a polycrystalline Fe;O;with hematite crystal structure at a high temperature. The Fe OOH thin film acts as an efficient electrocatalyst for the oxygen evolution reaction（OER） in an alkaline 1 M KOH electrolyte. The film annealed at 200 °C shows high catalytic activity with an onset overpotential of 240 m V with a smaller Tafel slope of 48 m V/dec. Additionally, it needs an overpotential of 290 mV to the drive the current density of 10 m A/cm;and shows good stability in the 1 M KOH electrolyte solution.

EFFECT OF CERIUM ION IMPLANTATION ON THE AQUEOUS CORROSION BEHAVIOR OF ZIRCONIUM

In order to study the influence of cerium ion implantation on the aqueous corrosion behavior of zirconium, specimens were implanted by cerium ions with a dosage range from 1×1016 to 1×1017 ions/cm2 at about 150℃, using MEVVA source at an acceler ative voltage of 40kV. The valence of the surface layer was analyzed by X-ray photo- electron spectroscopy (XPS); Three-sweep potentiodynamic polarization measurement was employed to value the aqueous corrosion resistance of zirconium in a 0.5mol/L H2SO4 solution. It was found that a remarkable decline in the aqueous corrosion behavior of zirconium implanted with cerium ions compared with that of the as-received zirconium. Finally, the mechanism of the corrosion resistance decline of the cerium-implanted zirconium is discussed.

Surface State of Carbon Fibers Modified by Electrochemical Oxidation

Surface of polyacrylonitrile (PAN)-based carbon fibers was modified by electrochemical oxidation. The modification effect on carbon fibers surface was explored using atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). Results showed that on the modified surface of carbon fibers, the carbon contents decreased by 9.7% and the oxygen and nitrogen contents increased by 53.8% and 7.5 times, respectively. The surface roughness and the hydroxyl and carbonyl contents also increased. The surface orientation index was reduced by 1.5% which decreased tensile strength of carbon fibers by 8.1%, and the microcrystalline dimension also decreased which increased the active sites of carbon fiber surface by 78%. The physical and chemical properties of carbon fibers surface were modified through the electrochemical oxidative method, which improved the cohesiveness between the fibers and resin matrix and increased the interlaminar shear strength (ILSS) of carbon fibers reinforced epoxy composite (CFRP) over 20%.

Effect of Mo on microstructure,mechanical and corrosion properties of FeCrNiMnMox high-entropy alloys

Four FeCrNiMnMo_(x)(x=0,0.1,0.3,0.5,in molar ratio)high-entropy alloys(HEAs)were synthesized by vacuum arc melting to explore the potential impact of Mo on the microstructure,mechanical properties,and passivation and electrochemical behaviors in 0.5 M H_(2)SO_(4)solution.The results display that the FeCrNiMn alloy exhibits a single face-centered cubic(FCC)structure while the microstructures of the FeCrNiMnMo_(0.1),FeCrNiMnMo_(0.3),and FeCrNiMnMo_(0.5)alloys consist of the FCC andσphase.The appear of theσphase ascribed to the addition of Mo enhances the hardness and yield strength with the sacrifice of plasticity.The FeCrNiMnMox HEAs achieve the maximum hardness of 414 HV_(0.2)and the highest compressive yield strength of 830 MPa when x=0.5,but compressive fracture strain is lowered to 10.8%.X-ray photoelectron spectroscopy(XPS)and electrochemical analysis show that the passivation film in FeCrNiMnMox alloy mainly consists of chromium oxides and molybdenum oxides.Mo has a beneficial effect on the corrosion resistance of the FeCrNiMnMox HEAs in a 0.5 M H_(2)SO_(4)solution by increasing the corrosion potential(E_(corr))and decreasing the corrosion current density(I_(corr))and passivation current density(I_(pass)).The FeCrNiMnMo_(0.1)alloy shows the best corrosion resistance,mainly due to its passivation film consisting of a large proportion of chromium oxide(Cr_(2)O_(3)).More Mo additions promote the formation of the precipitate ofσphase and the matrix regions depleted Cr and Mo elements adverse to the resistance to preferential localized corrosion.

A nano-scale mirror-like surface of Ti–6Al–4V attained by chemical mechanical polishing

Metal Ti and its alloys have been widely utilized in the fields of aviation, medical science, and micro-electromechanical systems, for its excellent specific strength, resistance to corrosion, and biological compatibility. As the application of Ti moves to the micro or nano scale, however, traditional methods of planarization have shown their short slabs.Thus, we introduce the method of chemical mechanical polishing（CMP） to provide a new way for the nano-scale planarization method of Ti alloys. We obtain a mirror-like surface, whose flatness is of nano-scale, via the CMP method. We test the basic mechanical behavior of Ti–6Al–4V（Ti64） in the CMP process, and optimize the composition of CMP slurry.Furthermore, the possible reactions that may take place in the CMP process have been studied by electrochemical methods combined with x-ray photoelectron spectroscopy（XPS）. An equivalent circuit has been built to interpret the dynamic of oxidation. Finally, a model has been established to explain the synergy of chemical and mechanical effects in the CMP of Ti–6Al–4V.

INFLUENCE OF THE NONMAGNETIC METAL SPACER ON THE MAGNETIC PROPERTIES AND MICROSTRUCTURE OF THE MULTILAYER FILMS

Ta / NiFe/Bi （ Ag, Cu ）/FeMn/Ta and Ta / NiFe1/FeMn / Bi （ Ag, Cu ）/NiFen/Ta films were prepared by magnetic sputtering. The texture and the dependences of the exchange-coupling field on the thickness of Bi, Ag, and Cu in Ta/NiFe/Bi（Ag, Cu） /FeMn/Ta and Ta/NiFe/FeMn/Bi（Ag, Cu）/NiFe/Ta films were studied. XPS results indicate that the Bi atoms migrated into the FeMn layer during the deposition process and a FeMnBi alloy was probably formed or the Bi atoms existed as an impurity in the FeMn layer in Ta/NiFe/Bi（Ag, Cu ）/FeMn/Ta. Otherwise, in Ta/NiFe/FeMn/Bi （Ag, Cu）/NiFe/Ta films, Bi, Ag, and Cu atoms do not remain entirely at the interface of the FeMn/ NiFeⅡfilm, but at least partly segregate to the surface of the NiFe film.

Synthesis and fluorescence properties of cerium-KMgF_3 through a solvothermal process

Phosphor of KMgF3：Ce^3＋ is synthesized through solvothermal method at 180 ℃ and characterized by means of X-ray powder diffraction （XRD） and environment scanning electron microscopy （ESEM）. X-ray photoelectron spectroscopy （XPS） is applied to the study of the energy band structure of KMgF3：Ce^3＋ and confirms the oxygen content of the product is very low. The fluorescence spectra of the rare-earth ion-doped KMgF3 is investigated by the fluorescence spectrophotometer. In the emission spectra, there is a broadband emission with a maximum center located at 306 nm arising from d-f transition of Ce^3＋ in the host. This will be useful for ultraviolet tunable lasers.

Investigation on Semi-conductive Properties of Hot Growth Film on 316L Austenitic Stainless Steel

The semi-conductive performances of hot growth film on 316L stainless steel were studied by means of electrochemical impedance spectroscopy（EIS） and Mott-Schottky analysis.The chemical compositions of the hot growth films were detected by X-ray photoelectron spectroscopy（XPS）.The results show that the transfer resistance and film resistance increase with increasing temperature to 400℃,then they decrease sharply with further continuously increasing temperature.Formation time plays an important role in determining the electron properties of the hot growth film,when formation time reaches to 1 d,the transfer resistance and film resistance reach to the maximum value.Hot growth film has better anticorrosion behaviour in bicarbonate/carbonate solution containing chloride ions or sulfide ions.Mott-Schottky analysis reveals that hot growth film has n-p type semi-conductive property.XPS results show that the hot growth film is mainly composed of the inner chromium oxide and the outer iron oxide.

Surface Modification of Fluororubber Using Atmospheric Pressure Dielectric Barrier Discharge(DBD)

Fluoride rubber F2311 film, an alternating copolymer of CF2-CFC1 （CTFE） and CH2-CF2 （VF2） components, was treated by atmospheric pressure dielectric barrier discharge （DBD） in air. The surface structure, topography and surface chemistry of the treated F2311 films were characterized by contact angle measurement, atomic force microscopy （AFM）, and X-ray photoelectron spectroscopy （XPS）, respectively. The experimental results showed that a short time air plasma treatment led to morphological, wettability and chemical changes in the F2311 films. The surface hydrophilicity increased greatly after the plasma treatment, the static water contact angle decreased from 98.6° to 32°, and oxygen containing groups （C=O, O-C=O, etc. ） were introduced. Atomic force microscopy revealed that plasma produced by DBD etched F2311 films obviously. The roughness of the samples increased remarkably with the formation of peaks and valleys on the treated surfaces. The increased surface wettability may be correlated with both the introduction of hydrophilic groups due to air plasma oxidation of the surface and the change in surface morphology etched by DBD.