This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a ...This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t2g and eg levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.展开更多
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 spectrosc...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.展开更多
The local structure of an alternative Pb（Zn1/3Nb2/3）O3-based perovskite ceramic is investigated. The 0.07BaTiO33-0.93Pb（Zn1/3Nb2/3）O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaT...The local structure of an alternative Pb（Zn1/3Nb2/3）O3-based perovskite ceramic is investigated. The 0.07BaTiO33-0.93Pb（Zn1/3Nb2/3）O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaTiO33 perovskite phase stabilizer. Then, x-ray absorption spectroscopy and density functional theory are employed to calculate the local structure configuration and formation energy of the prepared samples. Ba2＋ is found to replace Pb2＋ in AA-site with Zn2＋ occupying BB-site in Pb（Zn1/3Nb2/3）O3, while in the neighboring structure, Ti4＋4＋ replaces Nb5＋5＋ in BB-site with Pb2＋2＋ occupying AA-site. With the substitution of BaTiO33 in Pb（Zn1/3Nb2/3）O3, the bond length between Zn2＋ and Pb2＋ is longer than that of the typical perovskite phase of Pb（Zn1/3Nb2/3）O3. This indicates the key role of BaTiO33 in decreasing the steric hindrance of Pb2＋ lone pair, and the mutual interactions between Pb2＋ lone pair and Zn2＋ and the formation energy is seen to decrease. This finding of the formation energy and local structure configuration relationship can further extend a fundamental understanding of the role of BaTiO33 in stabilizing the perovskite phase in PbZn13Nb23O3-based materials, which in turn will lead to an improved preparation technique for desired electrical properties.展开更多
As a potential application of titanium-oxide nanoparticles, it is extremely important to investigate a detailed picture of the surface and interior structural properties of nanocrystalline materials, such as rutile an...As a potential application of titanium-oxide nanoparticles, it is extremely important to investigate a detailed picture of the surface and interior structural properties of nanocrystalline materials, such as rutile and anatase with diameters 7.0 and 4.5nm, respectively. X-ray absorption spectroscopy has been used to identify the local Ti environment and related electronic structure. We combine the experimental results at the Ti edge in both bulk and nano-crystals to determine the lattice distortion in terms of differently characteristic preedge features and the variation in the multiple-scattering region of X-ray absorption near-edge structure (XANES) spectra. The relationship between the transition peaks and the surface-to volume ratio is also discussed.展开更多
制备了两种苯并噻唑衍生物2-苯并噻唑基-巯基硫代乙酸正辛酯(MBTT)和2-苯并噻唑基-巯基乙酸正辛酯(MBTA),并用元素分析和核磁共振谱表征其分子结构.用X光吸收近边结构谱(X-ray absorption near edge structure,XANES)全面地分析了杂环...制备了两种苯并噻唑衍生物2-苯并噻唑基-巯基硫代乙酸正辛酯(MBTT)和2-苯并噻唑基-巯基乙酸正辛酯(MBTA),并用元素分析和核磁共振谱表征其分子结构.用X光吸收近边结构谱(X-ray absorption near edge structure,XANES)全面地分析了杂环化合物在矿物油和菜籽油中所形成的摩擦膜和热膜的化学态.分析结果表明,在矿物油中,添加剂MBTT和MBTA摩擦反应生成的摩擦膜主要由FeS2组成,而菜籽油中,两种添加剂摩擦反应生成的摩擦膜由FeSO4组成;在两种基础油中,两种添加剂生成的热膜都是由FeSO4组成的.展开更多
The total electron yield （TEY） mode has been developed successfully for XANES measurements at Beamline 4BTA of BSRF （Beijing Synchrotron Radiation Facility）. Its performance was studied by measuring sulphur K-edge...The total electron yield （TEY） mode has been developed successfully for XANES measurements at Beamline 4BTA of BSRF （Beijing Synchrotron Radiation Facility）. Its performance was studied by measuring sulphur K-edge XANES of three CdS samples （mixed with graphite powder as an electric conductor） with different concentration： 75%, 50~ and 25%. The data are collected in TEY mode and fluorescence yield （FY） mode respectively for comparison. The results demonstrate that the TEY spectra of three samples agree well with each other after the background is subtracted and normalized. The measured XANES spectra by TEY mode without bias and with 100V bias are almost identical to one another, but the signal-to-noise ratio of spectra measured without bias is better than that with 100V bias. The consistency of the self-absorption corrected FY spectra and TEY spectra are within 10% for the three samples.展开更多
Sulfur speciation transformation during bioleaching of pyrite-containing sphalerite concentrate by thermophile Sulfolobus metallicus （S. metallicus） at 65 ℃ was investigated by X-ray diffraction （XRD）, diffuse re...Sulfur speciation transformation during bioleaching of pyrite-containing sphalerite concentrate by thermophile Sulfolobus metallicus （S. metallicus） at 65 ℃ was investigated by X-ray diffraction （XRD）, diffuse reflectance Fourier transform infrared spectroscopy （FT-IR） and sulfur K-edge X-ray absorption near edge structure spectroscopy （XANES）. The results show that the presence of S. metallicus effectively enhances the dissolution of the mineral. The yield of zinc increases from 0.5 g/L in sterile control to 2.7 g/L in bioleaching. The pyrite in the concentrate facilitates zinc dissolution in the early stage, but has hindrance role in the late stage for the formation of jarosite. Sulfur speciation analyses show that jarosite and elemental sulfur are main products in bioleaching process, and the accumulation ofjarosite is mainly responsible for the decline of leaching efficiency.展开更多
Analyzing and understanding the effects of ambient pollution on plants is getting more and more attention as a topic of environmental biology.A method based on synchrotron radiation X-ray fluorescence and X-ray absorp...Analyzing and understanding the effects of ambient pollution on plants is getting more and more attention as a topic of environmental biology.A method based on synchrotron radiation X-ray fluorescence and X-ray absorption near edge structure spectroscopy was established to analyze the sulfur concentration and speciation in mature camphor tree leaves （CTLs）,which were sampled from 5 local fields in Shanghai,China.Annual SO2 concentration,SO42-concentration in atmospheric particulate,SO42-and sulfur concentration in soil were also analyzed to explore the relationship between ambient sulfur sources and the sulfur nutrient cycling in CTLs.Total sulfur concentration in mature camphor tree leaves was 766-1704 mg/kg.The mainly detected sulfur states and their corresponding compounds were ＋6 （sulfate,include inorganic sulfate and organic sulfate）,＋5.2 （sulfonate）,＋2.2 （suloxides）,＋0.6 （thiols and thiothers）,＋0.2 （organic sulfides）.Total sulfur concentration was strongly correlated with sulfate proportion with a linear correlation coefficient up to 0.977,which suggested that sulfur accumulated in CTLs as sulfate form.Reduced sulfur compounds （organic sulfides,thiols,thioethers,sulfoxide and sulfonate） assimilation was sufficed to meet the nutrient requirement for growth at a balanced level around 526 mg/kg.The sulfate accumulation mainly caused by atmospheric sulfur pollution such as SO2 and airborne sulfate particulate instead of soil contamination.From urban to suburb place,sulfate in mature CTLs decreased as the atmospheric sulfur pollution reduced,but a dramatic increase presented near the seashore,where the marine sulfate emission and maritime activity pollution were significant.The sulfur concentration and speciation in mature CTLs effectively represented the long-term biological accumulation of atmospheric sulfur pollution in local environment.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No 102750770)
文摘This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t2g and eg levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11874242,11804196,and 11804197)
文摘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.
基金Supported by the Thailand Research Fund under Grant No TRG5880097
文摘The local structure of an alternative Pb（Zn1/3Nb2/3）O3-based perovskite ceramic is investigated. The 0.07BaTiO33-0.93Pb（Zn1/3Nb2/3）O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaTiO33 perovskite phase stabilizer. Then, x-ray absorption spectroscopy and density functional theory are employed to calculate the local structure configuration and formation energy of the prepared samples. Ba2＋ is found to replace Pb2＋ in AA-site with Zn2＋ occupying BB-site in Pb（Zn1/3Nb2/3）O3, while in the neighboring structure, Ti4＋4＋ replaces Nb5＋5＋ in BB-site with Pb2＋2＋ occupying AA-site. With the substitution of BaTiO33 in Pb（Zn1/3Nb2/3）O3, the bond length between Zn2＋ and Pb2＋ is longer than that of the typical perovskite phase of Pb（Zn1/3Nb2/3）O3. This indicates the key role of BaTiO33 in decreasing the steric hindrance of Pb2＋ lone pair, and the mutual interactions between Pb2＋ lone pair and Zn2＋ and the formation energy is seen to decrease. This finding of the formation energy and local structure configuration relationship can further extend a fundamental understanding of the role of BaTiO33 in stabilizing the perovskite phase in PbZn13Nb23O3-based materials, which in turn will lead to an improved preparation technique for desired electrical properties.
基金One of us (Z.Y. Wu) was supported by 100-Talent Research Program of The Chinese Academy of Sciences. One of the authors (K. Ibrahim) is grateful to the National Natural Science Foundation of China (NSFC) for financial support (Grant No. 10074063) The
文摘As a potential application of titanium-oxide nanoparticles, it is extremely important to investigate a detailed picture of the surface and interior structural properties of nanocrystalline materials, such as rutile and anatase with diameters 7.0 and 4.5nm, respectively. X-ray absorption spectroscopy has been used to identify the local Ti environment and related electronic structure. We combine the experimental results at the Ti edge in both bulk and nano-crystals to determine the lattice distortion in terms of differently characteristic preedge features and the variation in the multiple-scattering region of X-ray absorption near-edge structure (XANES) spectra. The relationship between the transition peaks and the surface-to volume ratio is also discussed.
文摘制备了两种苯并噻唑衍生物2-苯并噻唑基-巯基硫代乙酸正辛酯(MBTT)和2-苯并噻唑基-巯基乙酸正辛酯(MBTA),并用元素分析和核磁共振谱表征其分子结构.用X光吸收近边结构谱(X-ray absorption near edge structure,XANES)全面地分析了杂环化合物在矿物油和菜籽油中所形成的摩擦膜和热膜的化学态.分析结果表明,在矿物油中,添加剂MBTT和MBTA摩擦反应生成的摩擦膜主要由FeS2组成,而菜籽油中,两种添加剂摩擦反应生成的摩擦膜由FeSO4组成;在两种基础油中,两种添加剂生成的热膜都是由FeSO4组成的.
基金Supported by National Natural Science Foundation of China (10775150)
文摘The total electron yield （TEY） mode has been developed successfully for XANES measurements at Beamline 4BTA of BSRF （Beijing Synchrotron Radiation Facility）. Its performance was studied by measuring sulphur K-edge XANES of three CdS samples （mixed with graphite powder as an electric conductor） with different concentration： 75%, 50~ and 25%. The data are collected in TEY mode and fluorescence yield （FY） mode respectively for comparison. The results demonstrate that the TEY spectra of three samples agree well with each other after the background is subtracted and normalized. The measured XANES spectra by TEY mode without bias and with 100V bias are almost identical to one another, but the signal-to-noise ratio of spectra measured without bias is better than that with 100V bias. The consistency of the self-absorption corrected FY spectra and TEY spectra are within 10% for the three samples.
基金Project(50974140) supported by the National Natural Science Foundation of ChinaProject(VR-09157) supported by Beijing Synchrotron Radiation Facility (BSRF) Public User Program,China
文摘Sulfur speciation transformation during bioleaching of pyrite-containing sphalerite concentrate by thermophile Sulfolobus metallicus （S. metallicus） at 65 ℃ was investigated by X-ray diffraction （XRD）, diffuse reflectance Fourier transform infrared spectroscopy （FT-IR） and sulfur K-edge X-ray absorption near edge structure spectroscopy （XANES）. The results show that the presence of S. metallicus effectively enhances the dissolution of the mineral. The yield of zinc increases from 0.5 g/L in sterile control to 2.7 g/L in bioleaching. The pyrite in the concentrate facilitates zinc dissolution in the early stage, but has hindrance role in the late stage for the formation of jarosite. Sulfur speciation analyses show that jarosite and elemental sulfur are main products in bioleaching process, and the accumulation ofjarosite is mainly responsible for the decline of leaching efficiency.
基金supported by the National Natural Science Foundation of China(No.11079049,11005141,10775150)the Major Project of Knowledge Innovation Program of Chinese Academy of Sciences(No.KJCX3.SYW.N3)
文摘Analyzing and understanding the effects of ambient pollution on plants is getting more and more attention as a topic of environmental biology.A method based on synchrotron radiation X-ray fluorescence and X-ray absorption near edge structure spectroscopy was established to analyze the sulfur concentration and speciation in mature camphor tree leaves （CTLs）,which were sampled from 5 local fields in Shanghai,China.Annual SO2 concentration,SO42-concentration in atmospheric particulate,SO42-and sulfur concentration in soil were also analyzed to explore the relationship between ambient sulfur sources and the sulfur nutrient cycling in CTLs.Total sulfur concentration in mature camphor tree leaves was 766-1704 mg/kg.The mainly detected sulfur states and their corresponding compounds were ＋6 （sulfate,include inorganic sulfate and organic sulfate）,＋5.2 （sulfonate）,＋2.2 （suloxides）,＋0.6 （thiols and thiothers）,＋0.2 （organic sulfides）.Total sulfur concentration was strongly correlated with sulfate proportion with a linear correlation coefficient up to 0.977,which suggested that sulfur accumulated in CTLs as sulfate form.Reduced sulfur compounds （organic sulfides,thiols,thioethers,sulfoxide and sulfonate） assimilation was sufficed to meet the nutrient requirement for growth at a balanced level around 526 mg/kg.The sulfate accumulation mainly caused by atmospheric sulfur pollution such as SO2 and airborne sulfate particulate instead of soil contamination.From urban to suburb place,sulfate in mature CTLs decreased as the atmospheric sulfur pollution reduced,but a dramatic increase presented near the seashore,where the marine sulfate emission and maritime activity pollution were significant.The sulfur concentration and speciation in mature CTLs effectively represented the long-term biological accumulation of atmospheric sulfur pollution in local environment.
