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题名: Activation of Methane and Ethane as Mediated by the Triatomic Anion HNbN-: Electronic Structure Similarity with a Pt Atom
作者: Ma, Jia-Bi1; Xu, Lin-Lin1; Liu, Qing-Yu2; He, Sheng-Gui2
关键词: density functional theory ; mass spectrometry ; methane activation ; nitrides ; photoelectron spectroscopy
刊名: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
发表日期: 2016-04-11
卷: 55, 期:16, 页:4947-4951
收录类别: SCI
英文摘要: Investigations of the intrinsic properties of gas-phase transition metal nitride (TMN) ions represent one approach to gain a fundamental understanding of the active sites of TMN catalysts, the activities and electronic structures of which are known to be comparable to those of noble metal catalysts. Herein, we investigate the structures and reactivities of the triatomic anions HNbN- by means of mass spectrometry and photoelectron imaging spectroscopy, in conjunction with density functional theory calculations. The HNbN- anions are capable of activating CH4 and C2H6 through oxidative addition, exhibiting similar reactivities to free Pt atoms. The similar electronic structures of HNbN- and Pt, especially the active orbitals, are responsible for this resemblance. Compared to the inert NbN-, the coordination of the H atom in HNbN- is indispensable. New insights into how to replace noble metals with TMNs may be derived from this combined experimental/computational study.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/36017
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Beijing Inst Technol, Sch Chem, Inst Chem Phys, Key Lab Cluster Sci, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Moulecular Sci, Beijing 100190, Peoples R China
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