Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study

Surface Science

Volumn 604, Issue 3-4, 2010, Pages 386-395

  Belelli, Patricia G ^a   Ferullo, Ricardo M ^a   Castellani, Norberto J ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

Author keywords

DFT; Olefin adsorption; Pd catalyst; Stepped surface; Theoretical approach

Indexed keywords

1-BUTENE; 2-BUTENE; 2-BUTYNE; ADSORPTION ENERGIES; ADSORPTION GEOMETRIES; BACK-DONATION; CATALYTIC RESULTS; DFT; DOUBLE BONDS; METALLIC SURFACE; PD CATALYST; PD(1 1 1); PERIODIC DFT; PERIODIC METHOD; STEPPED SURFACES; THEORETICAL APPROACH; UNSATURATED HYDROCARBONS;

ACETYLENE; ADSORPTION; CATALYSIS; CATALYST SUPPORTS; CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ETHYLENE; ION EXCHANGE; ISOMERS; LIGHTING; MOLECULES; ORGANIC COMPOUNDS; PALLADIUM; PROBABILITY DENSITY FUNCTION;

BUTENES;

EID: 74049087922     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.11.035     Document Type: Article

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