Collision-Induced Dissociation and Infrared Photodissociation Studies of Methane Adsorption on V5O12+ and V5O13+ Clusters

doi:10.1021/jp401169p

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	Collision-Induced Dissociation and Infrared Photodissociation Studies of Methane Adsorption on V5O12+ and V5O13+ Clusters
	Xu, Bo 1,2; Zhao, Yan-Xia 1; Ding, Xun-Lei 1; Liu, Qing-Yu 1,2; He, Sheng-Gui 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2013-04-11
卷号	117 期号:14 页码:2961-2970
ISSN号	1089-5639
DOI	10.1021/jp401169p
英文摘要	V5O12CH4+ and V5O13CH4+ clusters are generated from interactions of pregenerated V5O12+ and V5O13+ with CH4 in a fast flow reactor, respectively. The two adsorption complexes are then characterized by collision-induced dissociation (CID) and infrared photo-dissociation (IRPD) methods. The CID studies indicate that CH4 is molecularly adsorbed on V5O12+ and V5O13+. Each of the IRPD spectra of V5O12CH4+ and V5O13CH4+ has a broad red band located around 2770 cm(-1) and a narrow blue band located around 2990 cm(-1). The red and blue bands have large and small red shifts with respect to the symmetric and antisymmetric C-H stretch vibrations of free CH4, respectively. Density functional theory calculations are carried out for the structures and vibrational frequencies of V5O12+ and V5O12CH4+. The computed results suggest that the anharmonicity including Fermi resonance should be taken into account to interpret the observed IRPD spectrum. In V5O12CH4+, the CH4 unit adsorbs on the 3-fold coordinated V5+ site with an n(2) configuration. The stretch of the two C-H bonds close to the V5+ ion is associated with the red band and the stretch of the other two C-H bonds is associated with the blue band. This study may shed light on the nature of methane adsorption onto vanadium pentoxide surfaces.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000317551400009
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/54745]
专题	中国科学院化学研究所
通讯作者	He, Sheng-Gui
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Xu, Bo,Zhao, Yan-Xia,Ding, Xun-Lei,et al. Collision-Induced Dissociation and Infrared Photodissociation Studies of Methane Adsorption on V5O12+ and V5O13+ Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(14):2961-2970.
APA	Xu, Bo,Zhao, Yan-Xia,Ding, Xun-Lei,Liu, Qing-Yu,&He, Sheng-Gui.(2013).Collision-Induced Dissociation and Infrared Photodissociation Studies of Methane Adsorption on V5O12+ and V5O13+ Clusters.JOURNAL OF PHYSICAL CHEMISTRY A,117(14),2961-2970.
MLA	Xu, Bo,et al."Collision-Induced Dissociation and Infrared Photodissociation Studies of Methane Adsorption on V5O12+ and V5O13+ Clusters".JOURNAL OF PHYSICAL CHEMISTRY A 117.14(2013):2961-2970.