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Interaction of Hydrogen with Cerium Oxide Surfaces: a Quantum Mechanical Computational Study

VICARIO, GIANPAOLO
•
BALDUCCI, GABRIELE
•
FABRIS S
altro
BARONI S.
2006
  • journal article

Periodico
JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Abstract
The interaction of the (110) and (111) surfaces of ceria (CeO2) with atomic hydrogen is studied with ab initio calculations based on density functional theory. A Hubbard U term added to the standard density functional allows to accurately describe the electronic structure of the two surfaces. The minimum energy configuration for the adsorbed H on each of the two surfaces is obtained. An O-H-O bridge is formed on the (110) surface, whereas an axial tricoordinated OH group results on the (111) surface. For both surfaces, the adsorption of an H atom is accompanied by the reduction of a single Ce ion (which is one of the nearest neighbors of the adsorbed atom) and by a substantial outward protrusion of the O atom(s) directly bound to H. The adsorption of atomic H on the (110) and (111) surfaces is energetically favored by -150.8 and -128.3 kJ/mol, respectively, with respect to free molecular H2. The calculated frequencies for the OH stretching vibrational mode are 3100 cm-1 for the (110) s
DOI
10.1021/jp061375v
WOS
WOS:000240825900046
Archivio
http://hdl.handle.net/11368/1689874
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-33750386517
Diritti
metadata only access
Soggetti
  • cerium oxide

  • hydrogen

  • ab initio

  • computational

Web of Science© citazioni
83
Data di acquisizione
Mar 25, 2024
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