Interaction of NO molecules with Pd clusters: Ab Initio density-functional study

Journal of Computational Chemistry

Volumn 30, Issue 12, 2009, Pages 1910-1922

  Grybos, Robert ^a   Benco, Lubomir ^a,b   Bučko, Tomas ^a   Hafner, Jürgen ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

DFT; Nitrogen oxide adsorption; Pd clusters

Indexed keywords

AB INITIO; ADSORPTION SITE; ANHARMONIC CORRECTION; ANTIBONDING; COMPETING PROCESS; D ORBITALS; DENSITY-FUNCTIONAL STUDY; DFT; ELECTRON TRANSFER; ENERGETIC EFFECT; EXPERIMENTAL DATA; FIRST-PRINCIPLES; NO ADSORPTION; NO MOLECULE; ORBITALS; PALLADIUM CLUSTERS; PD ATOMS; PD CLUSTERS; RED-SHIFTED; TOTAL ENERGY; VIBRATION FREQUENCY;

BOND LENGTH; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; MAGNETIC MOMENTS; MOLECULES; NITRIC OXIDE; NITROGEN OXIDES; PROBABILITY DENSITY FUNCTION; WAVE FUNCTIONS;

PALLADIUM;

EID: 68549103487     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21174     Document Type: Article

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