First-principles calculations of hydrogen diffusion on rutile Ti O2 (110) surfaces

Journal of Chemical Physics

Volumn 127, Issue 10, 2007, Pages

  Kajita, Seiji ^a,b,d   Minato, Taketoshi ^a   Kato, Hiroyuki S ^a   Kawai, Maki ^a,c   Nakayama, Takashi ^b  

^a INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

^b CHIBA UNIVERSITY   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

^d D LABS INC 41 1   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; CHEMICAL ACTIVATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDROXYLATION; TITANIUM DIOXIDE;

FIRST-PRINCIPLES CALCULATIONS; HYDROGEN DIFFUSION; THERMAL PROCESSES; WATER-MOLECULE DISSOCIATION;

SURFACE DIFFUSION;

EID: 34548699131     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2768951     Document Type: Article

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