Si doped composite material was prepared by coating artificial graphite with the mixture of phenol resin and polysilicone and following with heat treatment at 1 050 ℃ in an argon gas atmosphere. The structure and cha...Si doped composite material was prepared by coating artificial graphite with the mixture of phenol resin and polysilicone and following with heat treatment at 1 050 ℃ in an argon gas atmosphere. The structure and characteristics of the composite carbon were determined by means of XRD, SEM, BET surface area and electrochemical measurements. The new carbon material has a disordered carbon/graphite composite structure, with silicon doped in the disordered carbon. Compared with the pristine graphite, the electrochemical performance is improved for the Si doped composite carbon with large reversible capacity of 312.6 mAh/g, high initial charge/discharge efficiency of 88.61%, and excellent cycle stability. The prototype batteries using the composite carbon as anode material have large discharge capacity of 845 mAh and high capacity retention ratio of 95.80% at the 200th cycle.展开更多
Thecorrelation between composition, structure, chemical bond, and thermoelectric proper tiesof Si doped boroncarbidesisstudied using SCF DV Xαmethod. Thecalculationsshow that Siatom firstlysubstitutes Bor Catomson th...Thecorrelation between composition, structure, chemical bond, and thermoelectric proper tiesof Si doped boroncarbidesisstudied using SCF DV Xαmethod. Thecalculationsshow that Siatom firstlysubstitutes Bor Catomson theend of boron carbidechain, then may occupyinterstitialsites when Siis dopedin boron carbide, anditisdifficultfor SitosubstituteBor Catom in thecenter of chain orintheicosahedron. Arepresentativestructural unitcontain ing an Si atom is 〔C B Si〕ε+ 〔B11 C〕ε , whilethe structural unit without Siis 〔C B B ( C)〕δ 〔B11 C〕δ+ . Afteradding Sitotheboroncarbides,theenergyrequired bythe dispro portionation reaction decreases,theconcentrationofthecarriersincreases,andthereare more pathsfor the bipolaron to hopping. At thesametime, the covalent bond becomes weaker, andthethermal conductivity decreases. Therefore, thethermoelectric property of Si dopedboron carbidesisimproved .展开更多
The surface composition of low alloy steel after N_2^+ implantation was studied with X-ray photo-electron spectroscopy (XPS). The effect of the implantation on the mechanical hardness was evaluated by ultra-micro hard...The surface composition of low alloy steel after N_2^+ implantation was studied with X-ray photo-electron spectroscopy (XPS). The effect of the implantation on the mechanical hardness was evaluated by ultra-micro hardness indentation. Chemical characterisation of the surface indi- cated that a thin layer rich in N, C and Si was formed. It is shown that Fe played little role in the chemical composition and the structure of the modified surface. The mechanical hardness of N_2^+ implanted surface was 35-50 GPa compared with a value of 10 GPa for the untreated sample. It is thought that the high hardness observed on the surface and in the sub-surface was as a result of chemical modification to form a film of Si doped carbon nitride. There is strong evidence from the XPS and the nanoindentation studies that the bonding structure of the C-N in the near surface is essentially sp^3 types expected in crystalline C_3N_4. The value of nitrogen ion implantation as process for improving the wear resistance of low alloy steels is emphasized.展开更多
TiO2 supports doped with different amounts of Si were prepared by a sol-gel method, and 1 wt% vanadia （V2O5） loaded on Si-doped TiO2 was obtained by an impregnation method. The mole ratio of Si/Ti was 0.2, NOx conve...TiO2 supports doped with different amounts of Si were prepared by a sol-gel method, and 1 wt% vanadia （V2O5） loaded on Si-doped TiO2 was obtained by an impregnation method. The mole ratio of Si/Ti was 0.2, NOx conversion exceeds 94% at 300℃ and GHSV of 41,324 hr-1 , which is about 20% higher than pure V2O5/TiO2 . The catalysts were characterized by XRD, BET, TEM, FT-IR, NH3-TPD, XPS, H2-TPR, Raman and in situ DRIFTS. The results of FT-IR and XPS indicated that Si was doped into the TiO2 lattice successfully and a solid solution was obtained. V2O5 active component could be dispersed well on the support with the increasing of surface area of the catalyst, which was confirmed by Raman and XRD results. Above all, the numbers of acid sites （especially the Br nsted-acid） and oxidation properties were enhanced for Si-doped V2O5/TiO2 catalysts, which improved the deNOx catalytic activity.展开更多
本文采用第一性原理对纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的能带结构、态密度进行了计算分析.结果发现:随着Si在Al2O3晶体中所占比例的增加,体系能隙变小,在Si0.25Al0.75O1.5晶体体系中能隙已降到2.5 e V,...本文采用第一性原理对纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的能带结构、态密度进行了计算分析.结果发现:随着Si在Al2O3晶体中所占比例的增加,体系能隙变小,在Si0.25Al0.75O1.5晶体体系中能隙已降到2.5 e V,表明该体系为半导体材料;而在掺杂的体系中有数条分散的能带穿过了费米能级,即可以预测该掺杂体系有特别的光电性质;同时对比纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的总态密度,发现掺杂体系的价带和导带向低能区域移动.展开更多
The electronic structures and optical properties of β-Ga_2O_3 and Si-and Sn-doped β-Ga_2O_3 are studied using the GGA + U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-...The electronic structures and optical properties of β-Ga_2O_3 and Si-and Sn-doped β-Ga_2O_3 are studied using the GGA + U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga_2O_3 are in good agreement with experimental results. Si-and Sn-doped β-Ga_2O_3 tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga_2O_3 is larger than that of Sn-doped β-Ga_2O_3 because of the large bond length variation between Ga–O and Si–O. Si-and Sn-doped β-Ga_2O_3 have wider optical gaps than β-Ga_2O_3, due to the Burstein–Moss effect and the bandgap renormalization effect. Si-doped β-Ga_2O_3 shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga_2O_3, so Si is more suitable as a dopant of n-type β-Ga_2O_3, which can be applied in deep-UV photoelectric devices.展开更多
文摘Si doped composite material was prepared by coating artificial graphite with the mixture of phenol resin and polysilicone and following with heat treatment at 1 050 ℃ in an argon gas atmosphere. The structure and characteristics of the composite carbon were determined by means of XRD, SEM, BET surface area and electrochemical measurements. The new carbon material has a disordered carbon/graphite composite structure, with silicon doped in the disordered carbon. Compared with the pristine graphite, the electrochemical performance is improved for the Si doped composite carbon with large reversible capacity of 312.6 mAh/g, high initial charge/discharge efficiency of 88.61%, and excellent cycle stability. The prototype batteries using the composite carbon as anode material have large discharge capacity of 845 mAh and high capacity retention ratio of 95.80% at the 200th cycle.
文摘Thecorrelation between composition, structure, chemical bond, and thermoelectric proper tiesof Si doped boroncarbidesisstudied using SCF DV Xαmethod. Thecalculationsshow that Siatom firstlysubstitutes Bor Catomson theend of boron carbidechain, then may occupyinterstitialsites when Siis dopedin boron carbide, anditisdifficultfor SitosubstituteBor Catom in thecenter of chain orintheicosahedron. Arepresentativestructural unitcontain ing an Si atom is 〔C B Si〕ε+ 〔B11 C〕ε , whilethe structural unit without Siis 〔C B B ( C)〕δ 〔B11 C〕δ+ . Afteradding Sitotheboroncarbides,theenergyrequired bythe dispro portionation reaction decreases,theconcentrationofthecarriersincreases,andthereare more pathsfor the bipolaron to hopping. At thesametime, the covalent bond becomes weaker, andthethermal conductivity decreases. Therefore, thethermoelectric property of Si dopedboron carbidesisimproved .
文摘The surface composition of low alloy steel after N_2^+ implantation was studied with X-ray photo-electron spectroscopy (XPS). The effect of the implantation on the mechanical hardness was evaluated by ultra-micro hardness indentation. Chemical characterisation of the surface indi- cated that a thin layer rich in N, C and Si was formed. It is shown that Fe played little role in the chemical composition and the structure of the modified surface. The mechanical hardness of N_2^+ implanted surface was 35-50 GPa compared with a value of 10 GPa for the untreated sample. It is thought that the high hardness observed on the surface and in the sub-surface was as a result of chemical modification to form a film of Si doped carbon nitride. There is strong evidence from the XPS and the nanoindentation studies that the bonding structure of the C-N in the near surface is essentially sp^3 types expected in crystalline C_3N_4. The value of nitrogen ion implantation as process for improving the wear resistance of low alloy steels is emphasized.
基金supported by the National Natural Science Foundation of China (No. 51078185, U1162119)the research fund of Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province (No. AE201001)the research fund for the Doctoral Program of Higher Education of China (No.20113219110009)
文摘TiO2 supports doped with different amounts of Si were prepared by a sol-gel method, and 1 wt% vanadia （V2O5） loaded on Si-doped TiO2 was obtained by an impregnation method. The mole ratio of Si/Ti was 0.2, NOx conversion exceeds 94% at 300℃ and GHSV of 41,324 hr-1 , which is about 20% higher than pure V2O5/TiO2 . The catalysts were characterized by XRD, BET, TEM, FT-IR, NH3-TPD, XPS, H2-TPR, Raman and in situ DRIFTS. The results of FT-IR and XPS indicated that Si was doped into the TiO2 lattice successfully and a solid solution was obtained. V2O5 active component could be dispersed well on the support with the increasing of surface area of the catalyst, which was confirmed by Raman and XRD results. Above all, the numbers of acid sites （especially the Br nsted-acid） and oxidation properties were enhanced for Si-doped V2O5/TiO2 catalysts, which improved the deNOx catalytic activity.
文摘本文采用第一性原理对纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的能带结构、态密度进行了计算分析.结果发现:随着Si在Al2O3晶体中所占比例的增加,体系能隙变小,在Si0.25Al0.75O1.5晶体体系中能隙已降到2.5 e V,表明该体系为半导体材料;而在掺杂的体系中有数条分散的能带穿过了费米能级,即可以预测该掺杂体系有特别的光电性质;同时对比纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的总态密度,发现掺杂体系的价带和导带向低能区域移动.
基金Project supported by the Science and Technology Program of Guangdong Province,China(Grant No.2015B010112002)the Science and Technology Project of Guangzhou City,China(Grant No.201607010250)
文摘The electronic structures and optical properties of β-Ga_2O_3 and Si-and Sn-doped β-Ga_2O_3 are studied using the GGA + U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga_2O_3 are in good agreement with experimental results. Si-and Sn-doped β-Ga_2O_3 tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga_2O_3 is larger than that of Sn-doped β-Ga_2O_3 because of the large bond length variation between Ga–O and Si–O. Si-and Sn-doped β-Ga_2O_3 have wider optical gaps than β-Ga_2O_3, due to the Burstein–Moss effect and the bandgap renormalization effect. Si-doped β-Ga_2O_3 shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga_2O_3, so Si is more suitable as a dopant of n-type β-Ga_2O_3, which can be applied in deep-UV photoelectric devices.
