Zeinalipour-Yazdi, CD;
(2017)
DFT study of the coverage-dependent chemisorption of molecular H2 on neutral cobalt dimers.
Surface Science
, 656
pp. 54-59.
10.1016/j.susc.2016.10.003.
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Abstract
We have studied the coverage-dependent chemisorption of H2 on neutral cobalt dimers and found at θ < 0.4 the chemisorption is dissociative without a precursor-mediated physisorbed state and at 0.4 < θ < 1 it is both molecular and dissociative with a ratio of 6:1. During H2 chemisorption which is entirely side-on there is a very large quenching of the magnetic moment Δμ = 4.9 μB and a linear weakening of the metal-metal bond strength, given by calculated oscillator frequencies. An approximate equation is derived that can be implemented in kinetic models to take account of the coverage-dependent decrease of the adsorption energy of H2 on cobalt clusters. We show that sub-nanometer cobalt clusters when exposed to H2 have strong coverage-dependent properties useful for the development of very sensitive H2-trace gas sensors in the sub-ppm range.
| Type: | Article |
|---|---|
| Title: | DFT study of the coverage-dependent chemisorption of molecular H2 on neutral cobalt dimers |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.susc.2016.10.003 |
| Publisher version: | http://doi.org/10.1016/j.susc.2016.10.003 |
| Language: | English |
| Additional information: | © 2016 Elsevier B.V. All rights reserved. This manuscript version is made available under a Creative Commons Attribution Non-commercial Non-derivative 4.0 International license (CC BY-NC-ND 4.0). This license allows you to share, copy, distribute and transmit the work for personal and non-commercial use providing author and publisher attribution is clearly stated. Further details about CC BY licenses are available at http://creativecommons.org/ licenses/by/4.0. Access may be initially restricted by the publisher. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1528633 |
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