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Hydrogen molecule adsorption on Au n P t ( n = 1–12) clusters in comparison with corresponding pure Au n +1 ( n = 1–12) clusters
Author(s) -
Fang Zhicong,
Kuang Xiangjun
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201350170
Subject(s) - molecule , adsorption , hydrogen molecule , chemistry , platinum , hydrogen , reactivity (psychology) , crystallography , impurity , computational chemistry , catalysis , organic chemistry , medicine , alternative medicine , pathology
An all‐electron scalar relativistic calculation on the hydrogen molecule adsorption on platinum‐doped gold clusters has been performed in comparison with the corresponding pure gold clusters. The Pt site is the favored one for the adsorptions of Au n Pt ( n = 1–12) clusters for a H 2 molecule. The introduction of impurity Pt may reinforce the adsorption of H 2 molecules and thus promote the reactivity enhancement of H 2 molecules. In addition, the odd–even alterations of magnetic moment, electronic configuration and stability for Au n PtH 2 clusters and Au n+ 1 H 2 clusters are clearly observed and can be simply understood by considering the electron‐pairing effect.