Dinitrogen activation by zirconium dimer loaded C60
File(s)
Published version
Author(s)
Kuganathan, Navaratnarajah
Paul, Fossati
Evangelos, Gkanas
Alexander, Chroneos
Type
Journal Article
Abstract
Dinitrogen activation plays an important role in the production of many essential nitrogen based compounds needed for all life. Using density functional theory together with dispersion correction (DFT+D), the activation of molecular nitrogen with a gas phase Zr dimer and a Zr dimer loaded C60 is investigated. The present calculations show that the optimised trans-Zr2N2 configuration is planar but this configuration exhibits a butterfly shape when it is supported by C60. Furthermore, it is shown that the activation of dinitrogen is facilitated by the Zr dimer stabilized by C60. Additional calculations are carried out to look at the products of the reactions with H2 and a catalytic cycle for the reduction of N2 to NH3 is constructed. Reaction of two molecules of H2 with Zr2N2 molecule loaded C60 is exothermic while reaction of only one molecule of H2 with free Zr2N2 molecule is exothermic again highlighting the importance of stabilization with C60.
Date Issued
2019-05-31
Date Acceptance
2019-05-21
Citation
AIP Advances, 2019, 9 (5)
ISSN
2158-3226
Publisher
American Institute of Physics
Journal / Book Title
AIP Advances
Volume
9
Issue
5
Copyright Statement
©2019 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license(http://creativecommons.org/licenses/by/4.0/)
Publication Status
Published
Article Number
ARTN 055331
Date Publish Online
2019-05-31