The Bi_4Ti_3O_(12)/g-C_3N_4 composites with microsheet and nanosheet structure were prepared through facile ultrasonic-assisted method. The SEM and TEM results suggested that the nanosheets g-C_3N_4 were stacked on th...The Bi_4Ti_3O_(12)/g-C_3N_4 composites with microsheet and nanosheet structure were prepared through facile ultrasonic-assisted method. The SEM and TEM results suggested that the nanosheets g-C_3N_4 were stacked on the surface of regular Bi_4Ti_3O_(12) sheets. Comparing with pure Bi_4Ti_3O_(12) and g-C_3N_4, the Bi_4Ti_3O_(12)/g-C_3N_4 composites showed significant enhancement in photocatalytic efficiency for the degradation of RhB in solution. With the mass ratio of g-C_3N_4 increasing to 10 wt%, the Bi_4Ti_3O_(12)/g-C_3N_4-10% presented the best photocatalytic activity. Its photocatalysis reaction constant was approximately 2 times higher than the single component Bi_4Ti_3O_(12) or g-C_3N_4. Meanwhile, good stability and durability for the Bi_4Ti_3O_(12)/g-C_3N_4-10% were confirmed by the recycling experiment and FT-IR analysis. The possible mechanism for the improvements was the matched band positions and the effective separation of photo-excited electrons(e-) and holes(h+). Furthermore, based on the results of active species trapping, photo-generated holes(h+) and superoxide radical(·O2-) could be the main radicals in reaction.展开更多
Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G＊ level.Isomers 1 and 2 are of D2h and D2d symmetry, res...Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G＊ level.Isomers 1 and 2 are of D2h and D2d symmetry, respectively. Heats of formation for the two C4N12O4 isomers have been estimated in this paper, indicating they would be reasonable candidates for high energy density materials.展开更多
The molecule with Th symmetry is rare. A novel C60-1ike molecule C48O12 with rare Th symmetry has been studied at the B3LYP/6-31G（d） level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic p...The molecule with Th symmetry is rare. A novel C60-1ike molecule C48O12 with rare Th symmetry has been studied at the B3LYP/6-31G（d） level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. There are 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heat of formation has been calculated by using isodesmic reactions, 765.7 kJ mol-1. According to the heat of formation and the HOMO-LUMO gap, C48O12 with rare Th symmetry is more stable than C6o.展开更多
Two C16H12O4 isomers of derivatives of pagodane were firstly reported and studied by using DFT method. Geometries, energies, and vibrational frequencies have been calculated for the two C16H12O4 isomers with pagodane-...Two C16H12O4 isomers of derivatives of pagodane were firstly reported and studied by using DFT method. Geometries, energies, and vibrational frequencies have been calculated for the two C16H12O4 isomers with pagodane-like structures at the B3LYP/6-31G^＊＊ level of theory. Symmetries of isomer 1 and 2 are D2h and D2d, respectively. Heats of formation for the two C16H12O4 isomers have been estimated in this paper. According to the heats of formation, the two C16H12O4 isomers are more stable than pagodane. Heats of formation as well as the vibrational analysis indicate that the two C16H12O4 isomers enjoy sufficient stability to allow for the experimental preparation.展开更多
基金Supported by the National Natural Science Foundation of China(51509220)the Natural Science Foundation of Zhejiang Province(LQ14E090003)+1 种基金Ningbo Science and Technology Plan Projects(2014C50007,2014C51003)Ningbo major social development projects(2017C510006)
文摘The Bi_4Ti_3O_(12)/g-C_3N_4 composites with microsheet and nanosheet structure were prepared through facile ultrasonic-assisted method. The SEM and TEM results suggested that the nanosheets g-C_3N_4 were stacked on the surface of regular Bi_4Ti_3O_(12) sheets. Comparing with pure Bi_4Ti_3O_(12) and g-C_3N_4, the Bi_4Ti_3O_(12)/g-C_3N_4 composites showed significant enhancement in photocatalytic efficiency for the degradation of RhB in solution. With the mass ratio of g-C_3N_4 increasing to 10 wt%, the Bi_4Ti_3O_(12)/g-C_3N_4-10% presented the best photocatalytic activity. Its photocatalysis reaction constant was approximately 2 times higher than the single component Bi_4Ti_3O_(12) or g-C_3N_4. Meanwhile, good stability and durability for the Bi_4Ti_3O_(12)/g-C_3N_4-10% were confirmed by the recycling experiment and FT-IR analysis. The possible mechanism for the improvements was the matched band positions and the effective separation of photo-excited electrons(e-) and holes(h+). Furthermore, based on the results of active species trapping, photo-generated holes(h+) and superoxide radical(·O2-) could be the main radicals in reaction.
基金This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
文摘Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G＊ level.Isomers 1 and 2 are of D2h and D2d symmetry, respectively. Heats of formation for the two C4N12O4 isomers have been estimated in this paper, indicating they would be reasonable candidates for high energy density materials.
基金supported by the Natural Science Foundation of Shandong Province(No.ZR2011BM022)
文摘The molecule with Th symmetry is rare. A novel C60-1ike molecule C48O12 with rare Th symmetry has been studied at the B3LYP/6-31G（d） level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. There are 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heat of formation has been calculated by using isodesmic reactions, 765.7 kJ mol-1. According to the heat of formation and the HOMO-LUMO gap, C48O12 with rare Th symmetry is more stable than C6o.
基金This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
文摘Two C16H12O4 isomers of derivatives of pagodane were firstly reported and studied by using DFT method. Geometries, energies, and vibrational frequencies have been calculated for the two C16H12O4 isomers with pagodane-like structures at the B3LYP/6-31G^＊＊ level of theory. Symmetries of isomer 1 and 2 are D2h and D2d, respectively. Heats of formation for the two C16H12O4 isomers have been estimated in this paper. According to the heats of formation, the two C16H12O4 isomers are more stable than pagodane. Heats of formation as well as the vibrational analysis indicate that the two C16H12O4 isomers enjoy sufficient stability to allow for the experimental preparation.
