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DOI | 10.1038/s41467-018-03357-y |
Vibrational control of selective bond cleavage in dissociative chemisorption of methanol on Cu(111) | |
Chen, Jialu; Zhou, Xueyao; Zhang, Yaolong; Jiang, Bin | |
2018-10-02 | |
发表期刊 | NATURE COMMUNICATIONS |
ISSN | 2041-1723 |
出版年 | 2018 |
卷号 | 9 |
文章类型 | Article |
语种 | 英语 |
国家 | Peoples R China |
英文摘要 | Controlling product branching ratios in a chemical reaction represents a desired but difficult achievement in chemistry. In this work, we demonstrate the first example of altering the branching ratios in a multichannel reaction, i.e., methanol dissociative chemisorption on Cu(111), via selectively exciting specific vibrational modes. To this end, we develop a globally accurate full-dimensional potential energy surface for the CH3OH/Cu(111) system and perform extensive vibrational state-selected molecular dynamics simulations. Our results show that O-H/C-H/C-O stretching vibrational excitations substantially enhance the respective bond scission processes, representing extraordinary bond selectivity. At a given total energy, the branching ratio of C-O/C-H dissociation can increase by as large as 100 times by exciting the C-O stretching mode which possesses an unprecedentedly strong vibrational efficacy on reactivity. This vibrational control can be realized by the well-designed experiment using a linearly polarized laser. |
领域 | 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000446017000007 |
WOS关键词 | DENSITY-FUNCTIONAL THEORY ; POTENTIAL-ENERGY SURFACE ; BIMOLECULAR REACTIONS ; MODE SPECIFICITY ; METHYL FORMATE ; METAL-SURFACES ; DECOMPOSITION ; NI(111) ; ADSORPTION ; OXIDATION |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/203698 |
专题 | 资源环境科学 |
作者单位 | Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China |
推荐引用方式 GB/T 7714 | Chen, Jialu,Zhou, Xueyao,Zhang, Yaolong,et al. Vibrational control of selective bond cleavage in dissociative chemisorption of methanol on Cu(111)[J]. NATURE COMMUNICATIONS,2018,9. |
APA | Chen, Jialu,Zhou, Xueyao,Zhang, Yaolong,&Jiang, Bin.(2018).Vibrational control of selective bond cleavage in dissociative chemisorption of methanol on Cu(111).NATURE COMMUNICATIONS,9. |
MLA | Chen, Jialu,et al."Vibrational control of selective bond cleavage in dissociative chemisorption of methanol on Cu(111)".NATURE COMMUNICATIONS 9(2018). |
条目包含的文件 | 条目无相关文件。 |
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