Hydrogen Absorption and Diffusion in Bulk α-MoO3
文献类型：期刊论文
| 作者 | Sha XW ; Chen L ; Alan C. Cooper ; Guido P. Pez ; Cheng HS |
| 刊名 | J. Phys. Chem. C
 |
| 出版日期 | 2009 |
| 期号 | 113页码:11399–11407 |
| 合作状况 | 国际 |
| 中文摘要 | The absorption, diffusion, and desorption of atomic hydrogen in layered orthorhombic molybdenum trioxide (α-MoO3) was investigated using density functional theory. Hydrogen atoms are absorbed in bulkα-MoO3 to form the hydrogen molybdenum bronze HxMoO3 (x=0.25, 0.5, 0.75, 1, 1.25, and 1.5). The semiconductor band gap of bulkα-MoO3 shifts to metallic upon hydrogen bronze formation at the H atom loadings selected in the present study. The hydrogen atoms become protonic when coordinated to oxygen, which gives rise to a charge reduction on the Mo atoms adjacent to the absorption sites. Hydrogen migration along a prescribed diffusion pathway in the lattice was found to be facile due to small energy barriers for H atom transfer between O atoms, facilitated by a hydrogen bonding network. The sequential hydrogen desorption from the bronze and the mechanisms of hydrogen spillover in α-MoO3 are also discussed. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2010-01-06 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/220]  |
| 专题 | 宁波材料技术与工程研究所_宁波所知识产出 |
| 推荐引用方式 GB/T 7714 | Sha XW,Chen L,Alan C. Cooper,et al. Hydrogen Absorption and Diffusion in Bulk α-MoO3[J]. J. Phys. Chem. C,2009(113):11399–11407. |
| APA | Sha XW,Chen L,Alan C. Cooper,Guido P. Pez,&Cheng HS.(2009).Hydrogen Absorption and Diffusion in Bulk α-MoO3.J. Phys. Chem. C(113),11399–11407. |
| MLA | Sha XW,et al."Hydrogen Absorption and Diffusion in Bulk α-MoO3".J. Phys. Chem. C .113(2009):11399–11407. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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