Protonated forms of monoclinic zirconia: A theoretical study

Journal of Physical Chemistry C

Volumn 114, Issue 17, 2010, Pages 8014-8025

  Mantz, Yves A ^a   Gemmen, Randall S ^a  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; CHARGE STATE; CHARGED SYSTEMS; DEFECT FORMATION ENERGIES; EXCHANGE-CORRELATION FUNCTIONALS; HYDROGEN ATOMS; LOWEST ENERGY STRUCTURE; METASTABLE STRUCTURES; MONOCLINIC ZIRCONIA; MUONIUM; NEUTRAL SYSTEMS; NEUTRALIZING BACKGROUND; OXYGEN ATOM; PROTONATED; THEORETICAL PREDICTION; THEORETICAL STUDY; TRANSITION STATE STRUCTURE; UNIT CELLS; ZIRCONIA POLYMORPHS;

DENSITY FUNCTIONAL THEORY; EQUATIONS OF STATE; HYDROGEN; METASTABLE PHASES; OXYGEN; PROTONATION; PROTONS;

ZIRCONIA;

EID: 77951908099     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp810601j     Document Type: Article

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