A mechanistic study of hydrogen spillover in MoO3 and carbon-based graphitic materials
文献类型：会议论文
| 作者 | Chen, Liang; Pez, Guido; Cooper, Alan C.; Cheng, Hansong |
| 出版日期 | 2008 |
| 会议日期 | JUN 12-14, 2007 |
| 关键词 | METAL-ORGANIC FRAMEWORKS AUGMENTED-WAVE METHOD STORAGE CHEMISORPTION DESORPTION ADSORPTION NANOTUBES DYNAMICS SURFACE ATOMS |
| 卷号 | 20 |
| 期号 | 6 |
| DOI | 10.1088/0953-8984/20/6/064223 |
| 英文摘要 | We present a systematic study of the mechanisms of the hydrogen spillover process from a Pt-6 cluster onto a well-known hydrogen bronze material, MoO3, and several carbon-based materials, including a graphene sheet and single walled carbon nanotubes, using density functional theory (DFT). We show that initially hydrogen undergoes a sequential dissociative chemisorption upon interacting with the Pt-6 cluster. The threshold desorption energy of H atoms was identified. We then mapped out the energetics required for hydrogen atoms to flow onto the surfaces of the selected materials in the vicinity of the subnanometer Pt-6 particle and to diffuse to other sites of the substrates. Our results indicate that while the spillover of H atoms onto the MoO3 lattice can be greatly facilitated by the abundant H-bonding network, the process becomes energetically difficult on carbon-based materials via chemisorption since it requires C-H bond breaking. Spillover in the selected carbon-based materials could only become possible if 'cold' H atoms could come out of the saturated catalyst. |
| 学科主题 | Physics |
| ISSN号 | 0953-8984 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/23739]  |
| 专题 | 会议专题 会议专题_会议论文 |
| 推荐引用方式 GB/T 7714 | Chen, Liang,Pez, Guido,Cooper, Alan C.,et al. A mechanistic study of hydrogen spillover in MoO3 and carbon-based graphitic materials[C]. 见:. JUN 12-14, 2007. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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。