How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?
文献类型：期刊论文
| 作者 | Pembere, Anthony M. S.1,2; Liu, Xianhu1,2; Ding, Weihua1,2; Luo, Zhixun1,2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2018-03-29 |
| 卷号 | 122期号:12页码:3107-3114 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.7b10635 |
| 英文摘要 | We present here a further insight on the hydrogen evolution reactions (HER) of aluminum clusters with one and multiple water molecules. Along with natural bond orbital (NBO) and frontier molecular orbital (FMO) analysis, we compared the reactivities of both anionic and neutral Al-13, Al-12, Al-7, and Al-6 clusters with water in gas phase. It is found that electron flow interactions between these typical Al clusters and H2O initiate their reactions, allowing varied charge distribution on the cluster. With an emphasis on the typical Al-6 cluster, we checked out the reactive intermediates, activated complexes, transition states, bond breaking and stereochemistry for it to react with two and four water molecules, respectively. The kinetic-and thermodynamic-allowed reaction pathways are coincident with the experimental observation of Al-n(OH)(4) being dominant products for Al-n(-) clusters reacting with water. It is illustrated how additional water molecules function as catalysts enabling strengthened HER activity. |
| 语种 | 英语 |
| WOS记录号 | WOS:000429080300001 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/45911]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Luo, Zhixun |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100090, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pembere, Anthony M. S.,Liu, Xianhu,Ding, Weihua,et al. How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(12):3107-3114. |
| APA | Pembere, Anthony M. S.,Liu, Xianhu,Ding, Weihua,&Luo, Zhixun.(2018).How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?.JOURNAL OF PHYSICAL CHEMISTRY A,122(12),3107-3114. |
| MLA | Pembere, Anthony M. S.,et al."How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?".JOURNAL OF PHYSICAL CHEMISTRY A 122.12(2018):3107-3114. |
入库方式： OAI收割
来源：化学研究所
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