Electronic structures of the visible-light driven photocatalysts k4ce2ta10o30, k4ce2nb10o30 and their solid solution compounds
文献类型：期刊论文
| 作者 | Tian Meng-Kui; Jiang Li; Shangguan Wen-Feng; Wang Shi-Jie; Ouyang Zi-Yuan |
| 刊名 | Acta physico-chimica sinica
 |
| 出版日期 | 2007-04-01 |
| 卷号 | 23期号:4页码:466-472 |
| 关键词 | Visible-light driven Photocatalyst K4ce2ta10o30 K4ce2nb10o30 Density functional theory Electronic structured First principle |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/pku.whxb20070403 |
| 通讯作者 | Shangguan wen-feng(shangguan@sjtu.edu.cn) |
| 英文摘要 | First principle calculation was carried out to study the electronic structures of photocatalysts k4ce2ta10o30, k(4)ce(2)nb(10)q(30), and their solid solution compounds, which were all capable of responding to visible light, based on density functional theory (dft) within plane-wave pesudopotential (pwp) and generalized gradient approximation (gga) method. the calculation results indicated that conduction bands of k4ce2ta10o30 and k4ce2nb10o30 were mainly attributable to the ta 5d and nb 4d orbitals, respectively. although the unoccupied ce 4f orbitals had overlapped at the bottom of the conduction band, they were less effective in transferring electrons and photocatalytic activities for their high localized nature, while their valence bands were composed of hybridization with the bonding of o 2p+ta 5d (or nb 4d) and occupied ce 4f orbitals. the contribution of these orbitals to the energy bands affected the electronic structure of photocatalysts and gave rise to their differences in light absorption and photocatalytic activities. as for the solid solutions compounds of k4ce2ta10-xnbxo30 (x=2, 5, 8), their band gaps decreased with an increase of the x value resulting in a corresponding lower reducing ability to evolve h-2. the valence band edges in solid solution compounds were lower than that of k4ce2ta10o30 and k4ce2nb10o30 for the little contribution from occupied ce 4f. this consequently led to the higher oxidize ability. the results of the analysis of electronic structures were in good accordance with their experimental photocatalytic activities for water decomposition. |
| WOS关键词 | WATER OXIDATION ; IRRADIATION ; WIEN2K ; PR ; SM ; ND ; REDUCTION ; PROPERTY ; CRYSTAL ; LA |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000245883400003 |
| 出版者 | PEKING UNIV PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2383478 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Shangguan Wen-Feng |
| 作者单位 | 1.Shanghai Jiao Tong Univ, Res Ctr Combust & Environm Technol, Shanghai 200030, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Geochem, State Key Lab Environm Geochem, Guiyang 550002, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tian Meng-Kui,Jiang Li,Shangguan Wen-Feng,et al. Electronic structures of the visible-light driven photocatalysts k4ce2ta10o30, k4ce2nb10o30 and their solid solution compounds[J]. Acta physico-chimica sinica,2007,23(4):466-472. |
| APA | Tian Meng-Kui,Jiang Li,Shangguan Wen-Feng,Wang Shi-Jie,&Ouyang Zi-Yuan.(2007).Electronic structures of the visible-light driven photocatalysts k4ce2ta10o30, k4ce2nb10o30 and their solid solution compounds.Acta physico-chimica sinica,23(4),466-472. |
| MLA | Tian Meng-Kui,et al."Electronic structures of the visible-light driven photocatalysts k4ce2ta10o30, k4ce2nb10o30 and their solid solution compounds".Acta physico-chimica sinica 23.4(2007):466-472. |
入库方式： iSwitch采集
来源：中国科学院大学
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。