Open AccessDensity functional study of the interaction of CO with nickel clusters
Author(s) -
葛桂贤,
杨增强,
曹海滨
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.6128
Subject(s) - nickel , materials science , density functional theory , computational chemistry , chemistry , metallurgy
The adsorption of CO on the Nin cluster surfaces has been systematically investigated by density functional theory. The result indicates that the lowest energy structures of NinCO are generated with CO being adsorbed on Nin clusters, and the lowest energy structures of Nin clusters are not changed by adsorbing CO molecule The chemisorption of CO on Nin cluster surfaces belongs to non-dissociative adsorption. The increased theoretical CO bond length of 0.1180-0.1214?nm compared with 0.1138?nm demonstrates the activation of the CO bond. Natural bond orbital analysis shows that the interaction between Ni atoms and CO molecule is primarily contributed by the hybridized molecular orbital within CO and 3d, 4s, 4p orbital of Ni atoms.