The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study

Journal of Computational Chemistry

Volumn 26, Issue 9, 2005, Pages 871-878

  Wang, Gui Chang ^a   Li, Jun ^a   Xu, Xiu Fang ^a   Li, Rui Fang ^a   Nakamura, Junji ^b  

^a NANKAI UNIVERSITY   (China)

^b UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

Adsorption energy; Coupling matrix element; D band center; DFT GGA calculation; Metals; Methyl adsorption

Indexed keywords

ADSORPTION; CHEMICAL BONDS; CRYSTAL SYMMETRY; ELECTRONIC PROPERTIES; METALS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SECONDARY ION MASS SPECTROMETRY; X RAY PHOTOELECTRON SPECTROSCOPY;

ADSORPTION ENERGY; COUPLING MATRIX ELEMENT; D-BAND CENTERS; DENSITY FUNCTIONAL THEORY (DFT)-GGA CALCULATION; METHYL ADSORPTION;

METHANOL;

EID: 20944437023     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20225     Document Type: Article

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