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DFT study of the water gas shift reaction on Ni (111), Ni (100) and Ni (110) surfaces
University of Borås, Faculty of Textiles, Engineering and Business.ORCID iD: 0000-0002-9630-2657
University of Borås, Faculty of Textiles, Engineering and Business.ORCID iD: 0000-0003-0037-3555
University of Borås, Faculty of Textiles, Engineering and Business.
2016 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 644, 53-63 p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory (DFT) calculations were used to study the water gas shift (WGS) reaction on Ni(111), Ni(100) and Ni(110) surfaces. The adsorption energy for ten species involved in thereaction together with activation barriers and reaction energies for the nine most important elementary steps were determined using the same model and DFT methods. The results reveal that these energies are sensitive to the surface structure. In spite of this, the WGS reaction occurs mainly via the direct (also referred to as redox) pathway with the CO + O → CO2 reaction as the rate determining step on all three surfaces. The activation barrier obtained for this rate limiting step decreases in the order Ni(110) > Ni(111) > Ni(100). Therefore, if O species are present on the surfaces then the WGSreaction is fastest on the Ni(100) surface. However, the barrier for desorption of H2O (which is the source of the O species) is lower than its dissociation reaction on the Ni(111) and Ni(100) surfaces, but not on the Ni(110) surface. Hence, at low H2O(g) pressures, the direct pathway on the Ni(110) surface will dominate and will be the rate limiting step. The calculations also show that the reason that the WGS reaction does not primarily occur via the formate pathway is that this species is a stable intermediate on all surfaces. The reactions studied here support the Brønsted-Evans-Polanyi (BEP) principles with an R2 value of 0.99. © 2015 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2016. Vol. 644, 53-63 p.
Keyword [en]
DFT, Ni(100), Ni(110), Ni(111), Nickel, Water gas shift reaction
National Category
Other Chemical Engineering
Research subject
Resource Recovery
Identifiers
URN: urn:nbn:se:hb:diva-10790DOI: 10.1016/j.susc.2015.09.014ISI: 000367489000009Scopus ID: 84943566189OAI: oai:DiVA.org:hb-10790DiVA: diva2:975048
Available from: 2016-09-28 Created: 2016-09-28 Last updated: 2017-05-04Bibliographically approved

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Mohsenzadeh, AbasRichards, TobiasBolton, Kim
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