Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have ...Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.展开更多
Nanosized Ce^1-x）（Nd^0.5）Eu^0.5））xO^2-δ） solid solutions（x = 0.00-0.20） were synthesized by means of hydrothermal method.Then the solid solutions were ball milled with Mg2Ni and Ni powders for 20 h to get the...Nanosized Ce^1-x）（Nd^0.5）Eu^0.5））xO^2-δ） solid solutions（x = 0.00-0.20） were synthesized by means of hydrothermal method.Then the solid solutions were ball milled with Mg2Ni and Ni powders for 20 h to get the Mg2Ni–Ni–5 mol% Ce^1-x）（Nd^0.5）Eu^0.5））xO^2-δ） composites.The structures and spectrum characteristics of the Ce^1-x）（Nd^0.5）Eu^0.5））xO^2-δ） solid solutions catalysts were analyzed systemically.XRD results showed that the doped samples exhibited single phase of CeO2 fluorite structure.The cell parameters and cell volumes were increased with increasing the doped content.Raman spectrum revealed that the peak position of F^2g mode shift to higher wavenumbers and the peak corresponding to oxygen vacancies were observed distinctly for the doped samples.UV-Vis technique indicated that the absorption peaks of Eu^3＋ and Nd^3＋ ions appeared; the bandgap energy was decreased linearly.The electrochemical and kinetic properties of the Mg2Ni–Ni–5 mol% Ce1-x（Nd0.5Eu0.5xO2-δ composites were measured.The maximum discharge capacity was increased from 722.3 mA h/g for x = 0.00 to 819.7 mA h/g for x = 0.16,and the cycle stability S20 increased from 25.0%（x = 0.00） to 42.2%（x = 0.20）.The kinetic measurement proved that the catalytic activity of composite surfaces and the hydrogen diffusion rate were improved for the composites with doped catalysts,especially for the composites with x = 0.16 and x = 0.20.The catalysis mechanism was analyzed from the point of microstructure and spectrum features of the Ce1-x（Nd0.5Eu0.5）xO2-δ solid solutions.展开更多
Metal/nucleophilic Lewis base dual catalysis has been recognized as a reliable and promising strategy for finishing ideal organic synthesis over the past decades.The new strategy can usually achieve some chemical reac...Metal/nucleophilic Lewis base dual catalysis has been recognized as a reliable and promising strategy for finishing ideal organic synthesis over the past decades.The new strategy can usually achieve some chemical reactions that cannot be realized by the traditionally mono-catalytic system,dramatically expanding the synthetic utility of chemical transformations by leveraging additional activation modes.Thus considerable progress has been made in the synthesis of a wide range of heterocyclic and biologically active compounds by using the combination of diversely metal/nucleophilic Lewis base dual catalysts,including metal/phosphine,metal/N-heterocyclic carbene(NHC)and metal/tertiary amine dual catalysis systems.In this review,we describe a comprehensive and updated advance of metal/nucleophilic Lewis base dual catalytic annualtion reactions,meanwhile,the related mechanism and the application of these annulation strategies in natural product total synthesis will be highlighted in detail.展开更多
VOFilter is an XML based filter developed by the Chinese Virtual Observatory project to transform tabular data files from VOTable format into OpenDocument format. VOTable is an XML format defined for the exchange of t...VOFilter is an XML based filter developed by the Chinese Virtual Observatory project to transform tabular data files from VOTable format into OpenDocument format. VOTable is an XML format defined for the exchange of tabular data in the context of the Virtual Observatory （VO）. It is the first Proposed Recommendation defined by International Virtual Observatory Alliance, and has obtained wide support from both the VO community and many Astronomy projects. OpenOffice.org is a mature, open source, and front office application suite with the advantage of native support of industrial standard OpenDocument XML file format. Using the VOFilter, VOTable files can be loaded in OpenOffice.org Calc, a spreadsheet application, and then displayed and analyzed as other spreadsheet files. Here, the VOFilter acts as a connector, bridging the coming VO with current industrial office applications. We introduce Virtual Observatory and technical background of the VOFilter. Its workflow, installation and usage are presented. Existing problems and limitations are also discussed together with the future development plans.展开更多
文摘Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.
基金supported by the National Natural Science Foundations of China(51501095,51371094)the Natural Science Foundation of Inner Mongolia(2017MS(LH)0516)
文摘Nanosized Ce^1-x）（Nd^0.5）Eu^0.5））xO^2-δ） solid solutions（x = 0.00-0.20） were synthesized by means of hydrothermal method.Then the solid solutions were ball milled with Mg2Ni and Ni powders for 20 h to get the Mg2Ni–Ni–5 mol% Ce^1-x）（Nd^0.5）Eu^0.5））xO^2-δ） composites.The structures and spectrum characteristics of the Ce^1-x）（Nd^0.5）Eu^0.5））xO^2-δ） solid solutions catalysts were analyzed systemically.XRD results showed that the doped samples exhibited single phase of CeO2 fluorite structure.The cell parameters and cell volumes were increased with increasing the doped content.Raman spectrum revealed that the peak position of F^2g mode shift to higher wavenumbers and the peak corresponding to oxygen vacancies were observed distinctly for the doped samples.UV-Vis technique indicated that the absorption peaks of Eu^3＋ and Nd^3＋ ions appeared; the bandgap energy was decreased linearly.The electrochemical and kinetic properties of the Mg2Ni–Ni–5 mol% Ce1-x（Nd0.5Eu0.5xO2-δ composites were measured.The maximum discharge capacity was increased from 722.3 mA h/g for x = 0.00 to 819.7 mA h/g for x = 0.16,and the cycle stability S20 increased from 25.0%（x = 0.00） to 42.2%（x = 0.20）.The kinetic measurement proved that the catalytic activity of composite surfaces and the hydrogen diffusion rate were improved for the composites with doped catalysts,especially for the composites with x = 0.16 and x = 0.20.The catalysis mechanism was analyzed from the point of microstructure and spectrum features of the Ce1-x（Nd0.5Eu0.5）xO2-δ solid solutions.
基金the National Natural Science Foundation of China(No.21702189)the Key Scientific and Technological Project of Henan Province(No.202102310004)+1 种基金Science and Technology Research and Development Plan Joint Fund(cultivation of superior disciplines)Project(No.222301420042)Zhengzhou University(No.JC21253007)of China for financial support of this research.
文摘Metal/nucleophilic Lewis base dual catalysis has been recognized as a reliable and promising strategy for finishing ideal organic synthesis over the past decades.The new strategy can usually achieve some chemical reactions that cannot be realized by the traditionally mono-catalytic system,dramatically expanding the synthetic utility of chemical transformations by leveraging additional activation modes.Thus considerable progress has been made in the synthesis of a wide range of heterocyclic and biologically active compounds by using the combination of diversely metal/nucleophilic Lewis base dual catalysts,including metal/phosphine,metal/N-heterocyclic carbene(NHC)and metal/tertiary amine dual catalysis systems.In this review,we describe a comprehensive and updated advance of metal/nucleophilic Lewis base dual catalytic annualtion reactions,meanwhile,the related mechanism and the application of these annulation strategies in natural product total synthesis will be highlighted in detail.
基金Supported by the National Natural Science Foundation of China.
文摘VOFilter is an XML based filter developed by the Chinese Virtual Observatory project to transform tabular data files from VOTable format into OpenDocument format. VOTable is an XML format defined for the exchange of tabular data in the context of the Virtual Observatory （VO）. It is the first Proposed Recommendation defined by International Virtual Observatory Alliance, and has obtained wide support from both the VO community and many Astronomy projects. OpenOffice.org is a mature, open source, and front office application suite with the advantage of native support of industrial standard OpenDocument XML file format. Using the VOFilter, VOTable files can be loaded in OpenOffice.org Calc, a spreadsheet application, and then displayed and analyzed as other spreadsheet files. Here, the VOFilter acts as a connector, bridging the coming VO with current industrial office applications. We introduce Virtual Observatory and technical background of the VOFilter. Its workflow, installation and usage are presented. Existing problems and limitations are also discussed together with the future development plans.
