Modeling surface segregation phenomena in the (111) surface of ordered Pt3 Ti crystal

Journal of Chemical Physics

Volumn 133, Issue 11, 2010, Pages

  Duan, Zhiyao ^a   Zhong, Jun ^a   Wang, Guofeng ^a,b  

^a Indiana University Purdue University Indianapolis   (United States)

^b INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; CONFIGURATION SAMPLING; D-BAND CENTERS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DFT STUDY; ENHANCED CATALYTIC ACTIVITY; MC SIMULATION; MODIFIED EMBEDDED ATOM METHODS; MONTE CARLO SIMULATIONS; OXYGEN REDUCTION REACTION; PT ATOMS; PT(111); SECOND LAYER; SEGREGATION PHENOMENA; STOICHIOMETRIC EFFECTS; TI ALLOYS;

ADSORPTION; CATALYST ACTIVITY; CERIUM ALLOYS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTROLYTIC REDUCTION; ELECTRONIC STRUCTURE; MONTE CARLO METHODS; OXYGEN; SEGREGATION (METALLOGRAPHY); SURFACE SEGREGATION; TITANIUM ALLOYS;

PLATINUM;

EID: 77956955265     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3490792     Document Type: Article

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