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DFT study of the coverage-dependent chemisorption of molecular H2 on neutral cobalt dimers

DFT study of the coverage-dependent chemisorption of molecular H2 on neutral cobalt dimers

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 (2016) DFT study of the coverage-dependent chemisorption of molecular H2 on neutral cobalt dimers. Surface Science, 656. pp. 54-59. ISSN 0039-6028 (doi: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.

Item Type: Article
Uncontrolled Keywords: cobalt dimers, DFT, coverage-dependent, adsorption energy, H2
Subjects: Q Science > QD Chemistry
Faculty / Department / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Last Modified: 05 Oct 2018 16:05
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/21481

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