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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Ertürk, Emre |
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Taccardi, Nicola |
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Kononenko, Denys |
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Petrov, R. H. | Madrid |
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Alshaaer, Mazen | Brussels |
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Bih, L. |
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Casati, R. |
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Muller, Hermance |
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Kočí, Jan | Prague |
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Šuljagić, Marija |
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Kalteremidou, Kalliopi-Artemi | Brussels |
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Azam, Siraj |
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Ospanova, Alyiya |
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Blanpain, Bart |
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Ali, M. A. |
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Popa, V. |
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Rančić, M. |
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Ollier, Nadège |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Rignanese, Gian-Marco |
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Rosso, Kevin M.
in Cooperation with on an Cooperation-Score of 37%
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Publications (5/5 displayed)
- 2022An amorphous sodium aluminate hydrate phase mediates aluminum coordination changes in highly alkaline sodium hydroxide solutionscitations
- 2016Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion crackingcitations
- 2012Electron small polarons and their mobility in iron (oxyhydr)oxide nanoparticles.citations
- 2005Cell adhesion of Shewanella oneidensisto iron oxide minerals: Effect of different single crystal faces
- 2003Metal island growth and dynamics on molybdenite surfacescitations
Places of action
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article
Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking
Abstract
A density-functional-theory modeling study of atomic oxygen/sulfur adsorption and diffusion at pristine and doped Ni(111) and (110) surfaces is presented. We find that oxygen and sulfur feature comparable adsorption energies over the same surface sites, however, the surface diffusion of sulfur is characterized by an activation barrier about one half that of oxygen. Calculations with different alloying elements at Ni surfaces show that Cr strongly enhances surface binding of both species in comparison to Al. These results in combination with previous modeling studies help explain the observed differences in selective grain boundary oxidation mechanisms of Ni-Cr and Ni-Al alloys.