Hydrogen adsorption on monoclinic (1̄11) and (1̄01) ZrO 2 surfaces: A periodic ab initio study

Journal of Physical Chemistry C

Volumn 114, Issue 27, 2010, Pages 11918-11923

  Syzgantseva, Olga ^a,b   Calatayud, Monica ^a,b   Minot, Christian ^a,b  

^a SORBONNE UNIVERSITÉ   (France)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO STUDY; ACTIVATION BARRIERS; CATALYTIC PROPERTIES; DISSOCIATIVE ADSORPTION; EXOTHERMIC ENERGY; EXPERIMENTAL VALUES; HYDROGEN ADSORPTION; INFRARED BANDS; MOLECULAR HYDROGEN; MONOCLINIC ZIRCONIA; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; SLAB MODEL; SURFACE REARRANGEMENT; SURFACE SPECIES;

DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDROGEN; ZIRCONIA; ZIRCONIUM;

GAS ADSORPTION;

EID: 77955322358     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp103463s     Document Type: Article

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