The adsorption and dissociation of multilayer CH3OH on TiO2 (110)
文献类型：期刊论文
| 作者 | Wang, Ruimin; Fan, Hongjun |
| 刊名 | science china-chemistry
 |
| 出版日期 | 2015-04-01 |
| 卷号 | 58期号:4页码:614-619 |
| 关键词 | adsorption dissociation multilayer CH3OH TiO2 |
| 英文摘要 | the adsorption and dissociation of ch3oh on tio2 (110) were studied using density functional theory methods. our results suggest that ch3oh molecules can adsorb up to 3/4 ml (1 ml=5.2x10(14) molecules/cm(2)) coverage at five-coordinated titanium (ti-5c) sites to form the first layer. in the second layer, the ch3oh is adsorbed at bridge-bonded oxygen, and from the third layer, the ch3oh molecules form a hydrogen-bonded network with each other. the theoretical results show that dissociation of multilayer adsorbed methanol to aldehyde occurs through a stepwise pathway, with easy o-h bond dissociation and rate-determining c-h bond dissociation. the dissociation barriers for 8 or 12 ch3oh molecules on tio2 are higher than that for low coverage by 0.15-0.21 ev; this suggests that the dissociation of multilayer adsorbed ch3oh is harder. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | minimum energy paths ; elastic band method ; wave basis-set ; ab-initio ; photocatalytic dissociation ; titanium-dioxide ; rutile tio2(110) ; surface science ; methyl formate ; saddle-points |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000351588500009 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146115]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Ruimin,Fan, Hongjun. The adsorption and dissociation of multilayer CH3OH on TiO2 (110)[J]. science china-chemistry,2015,58(4):614-619. |
| APA | Wang, Ruimin,&Fan, Hongjun.(2015).The adsorption and dissociation of multilayer CH3OH on TiO2 (110).science china-chemistry,58(4),614-619. |
| MLA | Wang, Ruimin,et al."The adsorption and dissociation of multilayer CH3OH on TiO2 (110)".science china-chemistry 58.4(2015):614-619. |
入库方式： OAI收割
来源：大连化学物理研究所
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