XPS has been applied to study the reduction influence of the passivated Mo2N sample on H2 chemisorption at room temperature. It is found that most of the Mo6+ species was reduced to low valence molybdenum species (Moδ+:δ≦4) when reduction temperature was raised up to 673K, meanwhile sharp increases of both the irreversible and reversible hydrogen uptakes were measured. The irreversible amount increased to a larger extent. Accordingly, the active sites towards hydrogen adsorption are tentatively proposed to the low valence molybdenum species with nitrogen deficient.

The redox potential, surface composition and oxygen species of a series of complex oxides LaMn1-xFexO3 (x=0-1) having perovskite structure (ABO3) have been investigated by means of XPS. The variation of binding energies referring to Mn2p and Fe 2p under different treatment offerred an obvious evidence of redox between Mn and Fe, which could be expressed as Mn4+ + Fe(3-δ)+→Mn(4-δ)+ + Fe3+. Through computer fit three kinds of adsorbed oxygen species (OⅠ, OⅡ, OⅢ) have been evaluated based on the XPS spectra of O1s. From the variation of contents of different oxygen species, it could be concluded that the redox occurring in the surface might be related with the adsorbed oxygen species OⅠ and OⅡ, furthermore the possibility of transfer of electron between adsorption site and oxygen was also discussed.

The kinetic data related respectively to Ce4+ anodic formation and O2 anodic evolution at Pt anode in 0.5mol•L-1H2SO4+x mol•L-1 Ce2(SO4)3 (x=0.01-0.1) and 0.025mol•L-1 Ce2(SO4)3 + xmol•L-1H2SO4 (x=1.09 - 4.20) solutions were obtained by method of resolving the steady-state polarization curve. From steady-state φ ~ lgi relationships for Ce4+ anodic formation reaction the Tafel slope is close to 2 ×2.303RT/βF, whereas for O2 anodic evolution it is close to 2.303RT/βF (with β = 0.5).
It was shown by experiments that the anodic formation of Ce4+ and O2 anodic evolution at Pt anode in mixed H2SO4-Ce2(SO4)3 solutions can be described by
i(O2)=k1aw4exp(βφF/RT)
i(Ce4+)=k2aw2[Ce3+]exp(βφF/2RT)
at high polarization region.
The experimental results of the high polarization region may be explained by the following scheme of electrode reactions
M+Ce3+=MCead3+
MCead3++4H2O→MCe(OH)4ad+4H++e
MCe(OH)4ad= MCe(OH)3Oad+H++e
2 MCe(OH)3Oad→2MCe(OH)3ad+O2
MCe(OH)3Oad+3H+= MCead3+3H2O
MCe(OH)3Oad+Ce3+→M+2CeO2+3H+
CeO2+4H+=Ce4++2H2O
where M is an adsorption site on the Pt-oxide.

The effect of ionic strength on the exchange ratio E(%)-pH curves and isotherms of copper-illite system in NaClO4 and NaCl media have been studied. Two new phenomena were observed. One was the right-left shift of E(%)-pH curves with increasing ionic strength and the other was the down-up shift of isotherms with increasing ionic strength. Because of the complexation effect of Cl-, the exchange ratio of Cu in NaCl medium was lower than that of Cu in NaClO4 medium. The ionic strength might change the location of isotherms, but it didn’t change their L-F-4 type in isotherm classification. The results have been explained qualitatively and could be applied to ocean geochemistry and were of practical significance for protecting the ocean environment against pollution.

In this paper, the C60 film was deposited by vacuum evaporation at 450℃.The Stability of C60 film bombarded by Ar ion beam has been studied using XPS and AES. The results have shown that the film deposited by vacuum evaporation was very pure. It did not contain any oxygen inside C60 film. The shake-up peaks of C1s and valence band peaks were the character peaks of C60 melecule. After C60 film had been bombarded by Ar ion beam, the binding energy of C1s decreased from 284.7 eV to 284.4 eV, the kinetic energy of CKLL increased from 270.0eV to 271.3eV. The character peaks (C1s shake-up peaks and valence band peaks) disappeared after bombarded by Ar ion beam. The nature of action between C60 film and Ar ion beam was the decomposition of C60 molecule and the formation of pure carbon. Increasing the radiation time and energy of ion beam can increase the decomposition of C60 molecule.

 Energy transfer reactions from He(23S1) and Ne(3P0,2) to NH3 have been studied by observing emission spectra from excited fragments at crossed molecular beams. Metastable rare gas atoms are generated by dc. discharge in the molecular beams. NH(A-X,c-a,c-b), NH+(B-X) and H*-Balmer emission systems were observed in the He(23S1)reaction, while only NH(A-X,c-a) was observed in the Ne(3P0,2) reaction. The absolute cross section of NH(A,c) from He(23S1) was determined to be σ=0.56Å2 by using the reference-reaction method. The NH(c) has a large propensity to populate f rotational level in He(23s1)+NH3 reaction, and this is considered to come from a two-step dissociation process. The propensity is opposite to that of NH3 photolysis at 121.6nm The rotational excitation of NH(A,v=1) is somewhat higher than that of NH(A,v=0) and this may be the result of a large half-collision parameter according to the phase-space theory including angular momentum conversation. The ro-vibrational population of NH(A) and the rotational population of NH(c) can be interpreted with a simple phase-space theory of three-body dissociation in the reaction of Ne(3P0,2)+NH3.

Binary cluster ions of the form of XnPm±(X=C, Si, B, Al) were produced on a home-made apparatus by laser ablating the samples of red phosphorus mixed with carbon, silicon, boron or aluminum powders. Mass distributions of the cluster ions were examined from recorded time-of-flight mass spectra. Their bonding natures and structures were found to be varied with the component elements.

The calculation on the microcanonical unimolecular rate constants for the vibrational-state-selected reactions has been studied on the basis of the transition state theory. The quantum mechanic tunneling correction and the coupling correction are involved in the calculations. As examples, the vibrational-state-selected rate constants of the out-of-plane vibration mode for both reactions C=CH(F)→HC≡CF and C=CF2→FC≡CF have been calculated. The results show that the out-of-plane vibration exhibits a significant high energy regions.

Molecular dynamics (MD) simulations have been applied in the inverstigation of the spectra of aqueous solutions of nitrogen and oxygen. The flexible solute-solvent interaction potentials for N2-H2O and O2-H2O systems are prsented. The velocity autocorrelation functions (VACF) of the atoms of both solute and solvent molecules have been calculated according to the trajectories of atoms resulted from the MD simulations for the solutions. The properties of the resulted VACF’s are discussed and transformed into their spectral densities by Fourier transform. The resulted spectra of the atoms of solutes show their down shifts of the frequencies for the internal vibrational motion. The shifts are in agree well with the spectral results of Raman experiments which are in different conditions but with the similarity in their liquid surroundings. The spectra of rotational motions are also obtained from the simulations. The obtained spectra of rotation of the solutes show that the rotational motion is retarded by the interaction of the solvent. The simulation results also suggest that VACF is a very od approach for the investigation of the spectroscopy of solution and liquid.

The IR spectra of hydroxyl and probe molecule CO and the aromatization of propane were investigated over HZSM-5, ZnHZSM-5 and ZnNaHZSM-5.The IR spectra showed that the relative band intensity of strong acidic hydroxyl groups at 3610cm-1 decreased by Zn2+ ion exchange and sodium hydroxide impregnatin, which indicated that Zn2+ and Na+ cations had occupied the cation centers in the zeolite. The band appearing at 2232cm-1 in CO IR spectra demonstrated that Zn2+ cations were a sort of strong lewis acid. The greatly improvement of propane conversion and aromatics selectivity after Zn2+ incorporation into HZSM-5, the decreasing of propane conversion and the increasing of propane selectivity and yield from sodium hydroxide impregnation depicted that zinc species directly participate in propane dehydrogenation. In conclusion, zinc lewis acid sites are the activation centers for propane dehydrogenation, on which propane could be hetero-cracking activated and directly dehydrogenated.

Pretreatment of the substrate has obvious influence on the deposition. Both valence and conduction band reactions which cause the electrodeposition of Cu2+ can take place. Since ECu2+, the most probable energy level of Cu2+ is higher than the Ev of p-Si, a process including thermal excitation of electron from Ev to surface states level, and then to Cu2+ may be the probable charge transfer mechanism. During the laser induced selective deposition process, Iph ~ t curves are used to monitor the nuclei formation and growth. Besides an exponential decline in Iph, which is due to an increase in thickness of the deposits, some discontinuous current peaks owing to new nuclei formation on bare substrate are observed.

Phase composition, surface characterization and catalytic performance of VPO and thulium doped VPO catalysts were investigated by means of NH3-TPD, XPS,XRD and IR. Experimental results showed that when Tm/V (atomic ratio) ＜0.10, both Bronsted and Lewis acidities on the surface of VPO catalysts with the addition of thulium were stronger than those of VPO catalyst, the doped catalyst accelerated the dehydrogenation step of the oxidation reaction of n-butane. Conversion of n-butane and selectivity to maleic anhydride were enhanced. While Tm/V≧0.10, the surface acidity of the catalysts was decreased and the activity of catalyst was dropped.

Bonded tableau unitary group approach (BTUGA) is applied to the isoelectronic series XO3-(X=B2-、C-、N and O+) and BF3 in the ab initio level. The relationship between structures and properties is analyzed. Results show that classical valence bond theory presented unsatisfactory descriptions on these systems and the diradical structures hold an important position in the groud state wavefunctions of the above systems. The structural weight of the diradical resonance structure in a system obviously correlates with the oxidizing power of the system.

It was found from experiments that the addition of polythylene glycol (PEG) can make the B-Z and B-R reactions producing double induction periods, i.e. before the general induction period there is an earlier stage of induction in which there is no any change of color and state. The lifetime of the earlier stage is not only effected by the concentration of PEG, but also by the time of the last reagent added. It was also found that there are two linear relationships between the concentration of PEG and the reduced viscodity of PEG solution or /and the lifetime of the earlier stage of induction. Another characteristic of PEG effect is that it can decrease the period change during the oscillating reactions. These experimental results are not only useful in the research of chemical oscillation, but also give a simple method for determining colligative properties of macromolecule sultion.

The promoting effect of La2O3 on Ni/γ-Al2O3 methanation catalyst was investigated by XPS, TPR and TPD methods. Results indicated that La2O3 can be partially reduced to LaOx (x＜3/2) during H2 reduction of the Ni catalysts with La2O3.The excess charge associated with the LaOx can be transfered to Ni. It weakened C-O bond strength, accelerated CO dissociation, proportionation and methanation reaction. The interaction between NiO and Al2O3 can be suppressed and the formation of NiAl2O4-like species can be reduced by adding La2O3. With the increase of La2O3 contents the fraction of NiO which is easier to be reduced becomes larger. The fact that there was more residual H2 on the catalyst with La2O3 means that it is able to retain some H2. Besides, the distribution of CO adsorption sites of the Ni catalyst was shifted by adding La2O3.

Gas-phase ion-molecular reactions of C60 and C70 with the ion system of acetone have been studied in this paper. The ions of protoned and acetylized C60 and C70 were formed by the reactions of C60 and C70 with some ions which existed in the ion system when mass spectrometer worked on chemical ionization conditions. The reactivity of C70 is greater than that of C60. Results of quantum chemical calculation for the adduct ions showed a σ bond between the acyl carbon atom and C60 may be formed. These results will provide some valuable informations on the condense-phase acetylization of C60.

In this paper, a simulation study on the structural transitions of liquid metal Al at high temperature has been made by molecular dynamics (MD) method. It is demonstrated that with the increase of temperature, various types of bond have different variation rules, the numbers of the bonds related to the structures possessing high degree of order are decreased, namely, the degree of disorder of the system is increased. However, even the temperature is increased to 1773K (1.9Tm) the number of bonds being in nearly free state in the system is still only 8% of the total number of bonds.

The surface activity of the mixture, formed by sodium dodecylpolyoxyethylene sulfate (C12E7S) and dodecyltrihydroxyethylammonium chloride (C12NE), is much higher than that of the single one. The interaction between C12E7S and C12NE is very strong. The aqueous solution of C12E7S-C12NE is homogeneous. The solubilization of 1-pentanol by the aquous solution of C12E7S-C12NE is decrease when the mixed ratio approach 1∶1 and the solubilized curve is "V" type, in which the lowest solubilization is only about one third of the single one’s. The solubilization curve of n-hexane shows the maximum when the mixed retio approach 1:1.

Using the multiphonon radiative transition theory to investigate the isomeriza tion photochemical reaction, the expressions of the reactive rate and its low-temperature limitation have been derived.

The hydrolytic polymerization of Cr3+ at relative high concentrations have measured by microcalorimetric method. The thermogram have determined using the 2277 Thermoal Activity Monitor. The heat of reaction (△rHm■), the hydrolysis equilibrium constans (K■) and thermodynamical function (△rGm■、△rSm■) at different temperatures have been calculated.