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题名: Charge effects on alkanes and the potential applications in selective catalysis: insights from theoretical studies
作者: Yang, Gang1;  Liu, Chengbu2;  Han, Xiuwen1;  Bao, Xinhe1
关键词: ab initio calculations ;  alkanes ;  charge effects ;  C-H bonds ;  selective activations
刊名: MOLECULAR SIMULATION
发表日期: 2010
DOI: 10.1080/08927020903177666
卷: 36, 期:3, 页:204-211
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Methane structures endowed with different charges have been experimentally observed, but understanding of them currently remains rather limited. With the aid of ab initio calculations, a systematic work was carried out on the methane structures with different charges (0; +/- 1; +/- 2) as well as on the structures of the neutral methane molecule bound to anions (O(2-) and F(-)) and cations (Na(+) and Mg(2+)). The geometry of the neutral methane species was found to be well reserved in the negatively charged structures but severely distorted in the positively charged ones. The binding modes of the neutral methane species with cations (Na(+) and Mg(2+)) and anions (O(2-) and F(-)) are threefold and onefold, respectively. The smallest and largest elongations of the C-H bonds in methane were observed in the binding with Na(+) and O(2-), respectively. According to the C-H bond dissociation energies (BDE1s), the dissociation pathways were determined for all the structures, and are in agreement with the experimental data. It was further revealed that the first C-H BDE1s are heavily dependent on the charges of the methane species. Through the charge effects, the activations of the first C-H bonds in methane become facile; in addition, the selective activations and conversions can be fine-tuned as well. Accordingly, the charge effects have the potential to be employed in the effective utilisation of alkanes.
关键词[WOS]: DIPOLE-BOUND ANIONS ;  AB-INITIO ;  O(D-1)+CH4 REACTION ;  MOLECULAR-ORBITALS ;  POLAR-MOLECULES ;  METHANE ;  PHOTOIONIZATION ;  FRAGMENTATION ;  ACTIVATION ;  MECHANISM
语种: 英语
WOS记录号: WOS:000274928600005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142219
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China

Recommended Citation:
Yang, Gang,Liu, Chengbu,Han, Xiuwen,et al. Charge effects on alkanes and the potential applications in selective catalysis: insights from theoretical studies[J]. MOLECULAR SIMULATION,2010,36(3):204-211.
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