In order to produceα-calcium sulfate hemihydrate(α-CaSO4·0.5H2O)whiskers with high aspect ratios,a minor amount of CuCl2·2H2O was used as the modifying agent in the process of hydrothermal treatment of cal...In order to produceα-calcium sulfate hemihydrate(α-CaSO4·0.5H2O)whiskers with high aspect ratios,a minor amount of CuCl2·2H2O was used as the modifying agent in the process of hydrothermal treatment of calcium sulfate dihydrate(CaSO4·2H2O)precursor.The presence of 2.60×10–3 mol/L CuCl2·2H2O resulted in the increase of the aspect ratios ofα-CaSO4·0.5H2O whiskers from 81 to 253.The preferential adsorption of Cu2+on the negative{110}and{100}facets ofα-CaSO4·0.5H2O crystal structures was confirmed by EDS and XPS.And ATR-FTIR demonstrated the ligand adsorption of Cu2+on the surface ofα-CaSO4·0.5H2O whiskers.The experimental results reveal that the whiskers with high aspect ratios are attributed to the adsorption of Cu2+,which promotes the 1-D growth ofα-CaSO4·0.5H2O whiskers along the c axis.展开更多
The microstructure of aqueous CuCl2 has been studied through lots of technologies for many years; however, it remains a controversial subject. In this study, a new spectroscopic method has been proposed to analyze the...The microstructure of aqueous CuCl2 has been studied through lots of technologies for many years; however, it remains a controversial subject. In this study, a new spectroscopic method has been proposed to analyze the UV-visible spectra of thin fihn of CuCl2/H2O solutions at different concentrations. This method is the combination of ratio spectra, difference spectra and second order difference spectra. By using this method, two new bands at -230 and -380 nm are obviously observed. The bands are assigned as the contacted ion pairs [CuCl3（H2O）n]- or [CuCl4（H2O）n]2-, which demonstrates that ion pairs exist in the CuCl2/H2O solution. Such finding agrees with the recent theoretical spectra obtained by time-dependent density functional theory. Furthermore, the populations of the contacted ion pairs are discussed. This study not only offers the direct spectroscopic evidence of [CuCl3（H2O）n]- or [CuCl4（H2O）n]2- in aqueous CuCl2, but also suggests that the spec- troscopic analysis method is powerful to extract the weak bands in a strong overlapping spectrum.展开更多
The adsorption of H2O molecule and its dissociation products, O and OH, on CuCl（111） surface was studied with periodic slab model by PW91 approach of GGA within the framework of density functional theory. The result...The adsorption of H2O molecule and its dissociation products, O and OH, on CuCl（111） surface was studied with periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results of geometry optimization indicate that the top site is stable energetically for H2O adsorbed over the CuCl（111） surface. The threefold hollow site is found to be the most stable adsorption site for OH and O, and the calculated adsorption energies are 309.5 and 416.5 kJ/mol, respectively. Adsorption of H20 on oxygen-precovered CuCl（111） surface to form surface hydroxyl groups is predicted to be exothermic by 180.1 kJ/mol. The stretching vibrational frequencies, Mulliken population analysis and density of states analysis are employed to interpret the possible mechanism for the computed results.展开更多
基金Project(B14034)supported by the National 111 Project,ChinaProject(2015CX005)supported by the Innovation Driven Plan of Central South University,ChinaProject(2016zzts104)supported by the Fundamental Research Funds for the Central Universities,China
文摘In order to produceα-calcium sulfate hemihydrate(α-CaSO4·0.5H2O)whiskers with high aspect ratios,a minor amount of CuCl2·2H2O was used as the modifying agent in the process of hydrothermal treatment of calcium sulfate dihydrate(CaSO4·2H2O)precursor.The presence of 2.60×10–3 mol/L CuCl2·2H2O resulted in the increase of the aspect ratios ofα-CaSO4·0.5H2O whiskers from 81 to 253.The preferential adsorption of Cu2+on the negative{110}and{100}facets ofα-CaSO4·0.5H2O crystal structures was confirmed by EDS and XPS.And ATR-FTIR demonstrated the ligand adsorption of Cu2+on the surface ofα-CaSO4·0.5H2O whiskers.The experimental results reveal that the whiskers with high aspect ratios are attributed to the adsorption of Cu2+,which promotes the 1-D growth ofα-CaSO4·0.5H2O whiskers along the c axis.
文摘The microstructure of aqueous CuCl2 has been studied through lots of technologies for many years; however, it remains a controversial subject. In this study, a new spectroscopic method has been proposed to analyze the UV-visible spectra of thin fihn of CuCl2/H2O solutions at different concentrations. This method is the combination of ratio spectra, difference spectra and second order difference spectra. By using this method, two new bands at -230 and -380 nm are obviously observed. The bands are assigned as the contacted ion pairs [CuCl3（H2O）n]- or [CuCl4（H2O）n]2-, which demonstrates that ion pairs exist in the CuCl2/H2O solution. Such finding agrees with the recent theoretical spectra obtained by time-dependent density functional theory. Furthermore, the populations of the contacted ion pairs are discussed. This study not only offers the direct spectroscopic evidence of [CuCl3（H2O）n]- or [CuCl4（H2O）n]2- in aqueous CuCl2, but also suggests that the spec- troscopic analysis method is powerful to extract the weak bands in a strong overlapping spectrum.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10676007）, the Science and Technology Foundation of Fuzhou University （No.2005-XQ-03） and the Key Fund of the Government of Fujian Province （No.2005HZ01-2-6）.
文摘The adsorption of H2O molecule and its dissociation products, O and OH, on CuCl（111） surface was studied with periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results of geometry optimization indicate that the top site is stable energetically for H2O adsorbed over the CuCl（111） surface. The threefold hollow site is found to be the most stable adsorption site for OH and O, and the calculated adsorption energies are 309.5 and 416.5 kJ/mol, respectively. Adsorption of H20 on oxygen-precovered CuCl（111） surface to form surface hydroxyl groups is predicted to be exothermic by 180.1 kJ/mol. The stretching vibrational frequencies, Mulliken population analysis and density of states analysis are employed to interpret the possible mechanism for the computed results.
