The adsorption energy, electronic structure, density of states, and electron population for adsorption of HCHO on the hexagonal WO3 （h-WO3） （001） surfaces were investigated by density functional theory calculation...The adsorption energy, electronic structure, density of states, and electron population for adsorption of HCHO on the hexagonal WO3 （h-WO3） （001） surfaces were investigated by density functional theory calculations. The adsorption energy of HCHO molecule on W and O sites of WO-terminated h-WO3 （001） surface was -0.309 and -0.432 eV compared with the value at -1.936 eV for HCHO molecule on O-terminated h-WO3 （001） surface. According to the calculated results, the adsorption of HCHO on h-WO3 （001） surface was spontaneous with physical adsorption on WO- terminated h-WO3 （001） surface and chemisorption on O-terminated h-WO3 （001） surface. The charge transfer from adsorbed HCHO molecule to WO3 （001） surface was confirmed by the Mulliken population analysis, which suggested the potential application of h-WO3 for HCHO gas detection.展开更多
The BiOBr crystals doped with N and/or S have been prepared by a facile and rapid solvothermal method using urea and/or thiourea as doped resource. The morphologies and structures of the as-prepared samples were chara...The BiOBr crystals doped with N and/or S have been prepared by a facile and rapid solvothermal method using urea and/or thiourea as doped resource. The morphologies and structures of the as-prepared samples were characterized by SEM, TEM, XRD, XPS and PL spectrum. Their electronic structures have been investigated and discussed using first principles based on the density functional theory. The photocatalytic properties of the products can be adjusted by the content and species of dopants.展开更多
Mesoporous materials have attracted increasing attention due to their wide application. In this paper, the Na4Ge9020 microspheres were firstly prepared by solvothermal method. Then, the as-prepared Na4Ge9020 microsphe...Mesoporous materials have attracted increasing attention due to their wide application. In this paper, the Na4Ge9020 microspheres were firstly prepared by solvothermal method. Then, the as-prepared Na4Ge9020 microspheres were dispersed into Bi（NO3）3 solution, and the Bi4（GeO4）3 microspheres with mesoporous structure were formed due to the solid-state reaction between bismuth nitrate and Na4Ge9020. The morphology, structure and optical properties were characterized by SEM, EDS, XRD, FITR, BET and UV-Vis diffuse reflectance analysis. The as-prepared products exhibited excellent photocatalytic performance for degradation of reactive brilliant red X-3B under the UV light irradi- ation. A possible photocatalytic mechanism was discussed as well.展开更多
基金financially supported by the ‘‘521 Talents Training Plan’’ in ZSTUthe National Natural Science Foundation of China (Nos. 51133006, 51373155)the Training Programs for Excellent Master’s Thesis from ZSTU (Nos. 2013YSPY04,2013YSPY14, and 2013YSPY14)
文摘The adsorption energy, electronic structure, density of states, and electron population for adsorption of HCHO on the hexagonal WO3 （h-WO3） （001） surfaces were investigated by density functional theory calculations. The adsorption energy of HCHO molecule on W and O sites of WO-terminated h-WO3 （001） surface was -0.309 and -0.432 eV compared with the value at -1.936 eV for HCHO molecule on O-terminated h-WO3 （001） surface. According to the calculated results, the adsorption of HCHO on h-WO3 （001） surface was spontaneous with physical adsorption on WO- terminated h-WO3 （001） surface and chemisorption on O-terminated h-WO3 （001） surface. The charge transfer from adsorbed HCHO molecule to WO3 （001） surface was confirmed by the Mulliken population analysis, which suggested the potential application of h-WO3 for HCHO gas detection.
基金financially supported by the ‘‘521 Talents Training Plan’’ in ZSTUthe National Natural Science Foundation of China(Nos.51133006,51373155)+2 种基金the Innovative Program for Graduate Students from ZSTU(No.YCX12013)the Training Programs for Excellent Master’s Thesis from ZSTU(Nos2013YSPY14,2012G0301009)the National Training Programs of Innovation and Entrepreneurship for Undergraduates(No.201310338004)
文摘The BiOBr crystals doped with N and/or S have been prepared by a facile and rapid solvothermal method using urea and/or thiourea as doped resource. The morphologies and structures of the as-prepared samples were characterized by SEM, TEM, XRD, XPS and PL spectrum. Their electronic structures have been investigated and discussed using first principles based on the density functional theory. The photocatalytic properties of the products can be adjusted by the content and species of dopants.
基金financially supported by the ‘‘521 Talents Training Plan’’ in ZSTUthe National Natural Science Foundation of China (Nos. 51373155 and 51133006)the Innovative Program for Graduate Students of Zhejiang Sci-Tech University (No. 2014XSKY25)
文摘Mesoporous materials have attracted increasing attention due to their wide application. In this paper, the Na4Ge9020 microspheres were firstly prepared by solvothermal method. Then, the as-prepared Na4Ge9020 microspheres were dispersed into Bi（NO3）3 solution, and the Bi4（GeO4）3 microspheres with mesoporous structure were formed due to the solid-state reaction between bismuth nitrate and Na4Ge9020. The morphology, structure and optical properties were characterized by SEM, EDS, XRD, FITR, BET and UV-Vis diffuse reflectance analysis. The as-prepared products exhibited excellent photocatalytic performance for degradation of reactive brilliant red X-3B under the UV light irradi- ation. A possible photocatalytic mechanism was discussed as well.
