Direct and cluster-assisted dehydrogenation of methane by Nb+ and Ta+: a theoretical investigation-Reference-Cited by-同舟云学术

Direct and cluster-assisted dehydrogenation of methane by Nb+ and Ta+: a theoretical investigation

Published:2017 Issue:24 Volume:19 Page:16178-16188
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sicilia Emilia¹²³⁴^ORCID,Mazzone Gloria¹²³⁴^ORCID,Pérez-González Adriana⁵⁶⁷⁸⁸,Pirillo Jenny¹²³⁴^ORCID,Galano Annia⁵⁶⁷⁸⁸^ORCID,Heine Thomas⁹¹⁰¹¹¹²^ORCID,Russo Nino¹²³⁴^ORCID

Affiliation:

1. Department Of Chemistry and Chemical Technologies

2. University of Calabria

3. I-87036 Arcavacata di Rende

4. Italy

5. Departamento de Quimica

6. Division de Ciencias Basicas e Ingenieria

7. Universidad Autonoma Metropolitana-Iztapalapa

8. Mexico

9. Faculty of Chemistry and Mineralogy

10. Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry

11. D-04103 Leipzig

12. Germany

Abstract

DFT calculations have been performed to examine both direct and cluster-assisted methane C–H bond activation by Nb⁺ and Ta⁺ cations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01833A

Reference66 articles.

1. Selective Activation of Alkanes by Gas-Phase Metal Ions

2. Reactions of Atomic Cations with Methane: Gas Phase Room-Temperature Kinetics and Periodicities in Reactivity

3. Bonding in Cationic MCH2+(M=K-La, Hf-Rn): A Theoretical Study on Periodic Trends

4. How and Why Do Cluster Size, Charge State, and Ligands Affect the Course of Metal-Mediated Gas-Phase Activation of Methane?

5. Three methods to measure RH bond energies

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