Assigning the mass spectrum of NbN−: Photoelectron imaging spectroscopy and nominal-mass counterpart analysis

Berkdemir, Cüneyt; Cheng, Shi‐Bo; Castleman, A. W.

doi:10.1016/j.ijms.2014.03.011

Cited by 6 publications

(2 citation statements)

References 22 publications

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“…To investigate the special role of the H ligand, DFT calculations were carried out on reactions of Nb − and NbN − with CH 4 and C 2 H 6 (Figures S15 and S16, respectively). In NbN − , the Nb−N bond length is 169 pm and the bond order corresponds to 3.5. One additional H atom forms a covalent bond with the niobium atom, and the Nb−H bond formation involves one electron from the hydrogen 1s orbital and one from an sd hybrid on the Nb atom.…”

Section: Figurementioning

confidence: 99%

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

Liu

et al. 2016

Angewandte Chemie

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Investigations of the intrinsic properties of gas-phase transition metal nitride (TMN) ions represent one approachto gain af undamental understanding of the active sites of TMN catalysts,t he activities and electronic structures of whicha re knownt ob ec omparable to those of noble metal catalysts. Herein, we investigate the structures and reactivities of the triatomic anions HNbN À by means of mass spectrometry and photoelectron imaging spectroscopy, in conjunction with density functional theory calculations.T he HNbN À anions are capable of activating CH 4 and C 2 H 6 through oxidative addition, exhibiting similar reactivities to free Pt atoms.T he similar electronic structures of HNbN À and Pt, especially the active orbitals,are responsible for this resemblance.Compared to the inert NbN À ,the coordination of the Hatom in HNbN À is indispensable.N ew insights into how to replace noble metals with TMNs maybederived from this combined experimental/ computational study.

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Section: Figurementioning

confidence: 99%

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

Liu

et al. 2016

Angewandte Chemie

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“…In this study, we present vibrationally resolved photoelectron imaging spectroscopy, which has been proven to be a powerful technique to directly detect the electronic characters of atoms and clusters, − of a small triatomic ZrC 2 – anion. High-level theoretical calculations were also performed to assist in determining the ground-state structures of the anionic and neutral ZrC 2 clusters.…”

Section: Introductionmentioning

confidence: 99%

Joint Photoelectron Imaging Spectroscopic and Theoretical Characterization on the Electronic Structures of the Anionic and Neutral ZrC₂ Clusters

Cheng

Castleman

2014

J. Phys. Chem. A

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We present a joint photoelectron imaging spectroscopic and theoretical investigation on the triatomic ZrC2(-) anion. Vibrationally resolved spectrum was acquired at 532 nm photon energy. Electron affinity for the neutral ZrC2 cluster was determined to be 1.60 ± 0.07 eV. The CCSD(T) level of theory was used to explore the ground-state geometries and vibrational frequencies of the anionic and neutral ZrC2 clusters. Our vibrationally resolved photoelectron spectrum reveals two vibrational frequencies (564.6 and 1774.0 cm(-1)) of the neutral ZrC2 cluster, which correspond to the symmetric Zr-C2 and C-C stretching modes, and these experimental findings are in good agreement with the calculated values. Additionally, the molecular orbitals and chemical bonding in the anionic and neutral ZrC2 clusters are also discussed to disclose the interaction between the transition metal atom (Zr) and C2 unit.

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

Liu

et al. 2016

Angew Chem Int Ed

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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.

show abstract

Assigning the mass spectrum of NbN−: Photoelectron imaging spectroscopy and nominal-mass counterpart analysis

Cited by 6 publications

References 22 publications

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

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

Joint Photoelectron Imaging Spectroscopic and Theoretical Characterization on the Electronic Structures of the Anionic and Neutral ZrC₂ Clusters

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

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Assigning the mass spectrum of NbN−: Photoelectron imaging spectroscopy and nominal-mass counterpart analysis

Cited by 6 publications

References 22 publications

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

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

Joint Photoelectron Imaging Spectroscopic and Theoretical Characterization on the Electronic Structures of the Anionic and Neutral ZrC2 Clusters

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

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

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

Joint Photoelectron Imaging Spectroscopic and Theoretical Characterization on the Electronic Structures of the Anionic and Neutral ZrC₂ Clusters

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