NickelMaghrebV1, France, Analysis, bibRecord, 000082

Experimental and theoretical study of the Ni-(m-ZrO2) interaction

Identifieur interne : 000082 ( France/Analysis ); précédent : 000081; suivant : 000083

Experimental and theoretical study of the Ni-(m-ZrO2) interaction

Auteurs : E. Boudjennad [Algérie, France] ; Z. Chafi [Algérie, France] ; N. Ouafek [Algérie] ; S. Ouhenia [Algérie] ; N. Keghouche [Algérie] ; C. Minot [France]

Source :

Surface science [ 0039-6028 ] ; 2012.

RBID : Pascal:12-0274793

Descripteurs français

Pascal (Inist)
- Etude expérimentale, Etude théorique, Nickel, Interaction métal support, Méthode fonctionnelle densité, Oxyde de zirconium, Ni, O Zr, ZrO2, Composé de métal de transition, Composé minéral.
Wicri :
- topic : Nickel, Composé minéral.

English descriptors

KwdEn :
- Density functional method, Experimental study, Inorganic compounds, Metal support interaction, Nickel, Theoretical study, Transition element compounds, Zirconium oxide.

Abstract

The present study examines the interaction between nickel and monoclinic zirconia (mZrO₂). Nickel ions are adsorbed on ZrO₂ and reduced by radiolysis. After irradiation and H₂ treatment at 250 °C, XRD patterns reveal the presence of ZrO₂ and interfacial phase Ni₇Zr₂. To estimate the shortest Ni-Zr distance, first principle density functional (DFT) calculations are used to study the Ni-mZrO2 interaction. First, the possibility of inserting atomic nickel in the bulk of ZrO₂ is examined. Second, the effects of both insertion and adsorption on the stable surfaces of ZrO₂, such as (111) and (101). are studied. It is shown that an increase amount of inserted nickel, from one Ni for 4 Zr to an equivalent amount, enhances the insertion energy and makes insertion more exothermic. This phenomenon is accompanied by a lattice expansion (6-26%) and a reduction of symmetry. When the nickel is inserted in the bulk, the distance Ni-Zr is equal to 2.57 Å, which is in agreement with experimental value. Surface insertion and adsorption calculations show that nickel atoms can penetrate inside the oxide much more easily across the surface (101), than through the surface (111). Theoretical calculations show that adsorption and insertion on/in the surface processes may evolve with the formation of Ni-Zr-O complexes.

Affiliations:

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Pascal:12-0274793

Le document en format XML

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<keywords scheme="Pascal" xml:lang="fr"><term>Etude expérimentale</term>
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<front><div type="abstract" xml:lang="en">The present study examines the interaction between nickel and monoclinic zirconia (mZrO<sub>2</sub>
). Nickel ions are adsorbed on ZrO<sub>2</sub>
 and reduced by radiolysis. After irradiation and H<sub>2</sub>
 treatment at 250 °C, XRD patterns reveal the presence of ZrO<sub>2</sub>
 and interfacial phase Ni<sub>7</sub>
Zr<sub>2</sub>
. To estimate the shortest Ni-Zr distance, first principle density functional (DFT) calculations are used to study the Ni-mZrO2 interaction. First, the possibility of inserting atomic nickel in the bulk of ZrO<sub>2</sub>
 is examined. Second, the effects of both insertion and adsorption on the stable surfaces of ZrO<sub>2</sub>
, such as (111) and (101). are studied. It is shown that an increase amount of inserted nickel, from one Ni for 4 Zr to an equivalent amount, enhances the insertion energy and makes insertion more exothermic. This phenomenon is accompanied by a lattice expansion (6-26%) and a reduction of symmetry. When the nickel is inserted in the bulk, the distance Ni-Zr is equal to 2.57 Å, which is in agreement with experimental value. Surface insertion and adsorption calculations show that nickel atoms can penetrate inside the oxide much more easily across the surface (101), than through the surface (111). Theoretical calculations show that adsorption and insertion on/in the surface processes may evolve with the formation of Ni-Zr-O complexes.</div>
</front>
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<name sortKey="Ouhenia, S" sort="Ouhenia, S" uniqKey="Ouhenia S" first="S." last="Ouhenia">S. Ouhenia</name>
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<name sortKey="Chafi, Z" sort="Chafi, Z" uniqKey="Chafi Z" first="Z." last="Chafi">Z. Chafi</name>
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Serveur d'exploration sur le nickel au Maghreb

Experimental and theoretical study of the Ni-(m-ZrO2) interaction

Experimental and theoretical study of the Ni-(m-ZrO2) interaction

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Descripteurs français

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Abstract

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