Activation of Methane and Ethane as Mediated by the Triatomic Anion HNbN-: Electronic Structure Similarity with a Pt Atom

Jia Bi Ma*, Lin Lin Xu, Qing Yu Liu, Sheng Gui He

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)4947-4951
Number of pages5
JournalAngewandte Chemie - International Edition
Volume55
Issue number16
DOIs
Publication statusPublished - 11 Apr 2016

Keywords

  • density functional theory
  • mass spectrometry
  • methane activation
  • nitrides
  • photoelectron spectroscopy

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