First-principles assessment of the reactions of boric acid on NiO(001) and ZrO 2(1̄11) surfaces

Journal of Physical Chemistry C

Volumn 116, Issue 18, 2012, Pages 10113-10119

  Kumar, Priyank V ^a   Short, Michael P ^a   Yip, Sidney ^a   Yildiz, Bilge ^a   Grossman, Jeffrey C ^a  

^a Massachusetts Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; ADSORPTION ENERGIES; BONDING MECHANISM; BORIC ACIDS; CATALYTIC APPLICATIONS; DESCRIPTORS; DISSOCIATION REACTIONS; DISSOCIATIVE ADSORPTION; METAL OXIDES; MOLECULAR ADSORPTION; NUCLEAR ENERGY SYSTEMS; NUDGED ELASTIC BAND METHODS; REACTION BARRIERS; STABLE CONFIGURATION; STRONG ELECTRON CORRELATIONS; SURFACE ATOMS; SURFACE REACTIVITY; TRANSITION METAL ATOMS;

BORIDE COATINGS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; INORGANIC ACIDS; NUCLEAR ENERGY; REACTION KINETICS; SURFACES; TRANSITION METALS; ZIRCONIUM; ZIRCONIUM ALLOYS;

ADSORPTION;

EID: 84861044239     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp301607h     Document Type: Article

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