| The Nucleophilicity of the Oxygen Functional Groups on Carbon Materials: A DFT Analysis |
| B. Li; D. S. Su
|
| 2014
|
| 发表期刊 | Chemistry-a European Journal
 |
| ISSN | 0947-6539
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| 卷号 | 20期号:26页码:7890-7894 |
| 摘要 | The nucleophilicity of the five different oxygen functional groups (carboxyl, diketone, ketone, lactone, and quinone) on the graphene are evaluated by DFT calculations. Two different methods are employed to obtain three different reactivity descriptors, namely, s(k)(-), w(k)(-), and s(k)(-)/s(k)(+). The calculations indicate that the quinone group is the most nucleophilic site among the investigated ones. The diketone and ketone are much less active than the quinone group toward an electrophilic attack. This judgment is further supported by Ag+-binding calculations, which mimics an electrophilic attack. In addition, the carboxyl and lactone groups at a zigzag-terminated edge show nucleophilic ability that is comparable to that of di-ketones. The current work lays the basis for future studies on the redox property of carbon catalysis and its implications in catalytic reactions. |
| 部门归属 | [li, bo
; su, dangsheng] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.
; su, ds (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china.
; dssu@imr.ac.cn
|
| 关键词 | Fukui Function
Nanocarbon Catalysts
Nucleophilicity
Oxygen Functional
Group
Oxidative Dehydrogenation
Heterogeneous Catalysis
Reactivity
Descriptors
Selective Oxidation
Oxide Catalysts
Fukui Functions
Acid-base
Gas-phase
N-butane
Nanotubes
|
| URL | 查看原文
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| 语种 | 英语
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.imr.ac.cn/handle/321006/73261
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| 专题 | 中国科学院金属研究所
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推荐引用方式
GB/T 7714 |
B. Li,D. S. Su. The Nucleophilicity of the Oxygen Functional Groups on Carbon Materials: A DFT Analysis[J]. Chemistry-a European Journal,2014,20(26):7890-7894.
|
| APA |
B. Li,&D. S. Su.(2014).The Nucleophilicity of the Oxygen Functional Groups on Carbon Materials: A DFT Analysis.Chemistry-a European Journal,20(26),7890-7894.
|
| MLA |
B. Li,et al."The Nucleophilicity of the Oxygen Functional Groups on Carbon Materials: A DFT Analysis".Chemistry-a European Journal 20.26(2014):7890-7894.
|
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