1. Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China; 2. Institute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences, Wuhan 430074, China; 3. Air Products and Chemicals, Inc. 7201 Hamilton Boulevard, Allentown, PA 18195, USA
In this review, we present our recent first principles studies on the sequential H2 dissociative chemisorption and H desorption on the Ptn and Pdn clusters (n=2-9, 13). Upon full saturation by H atoms, the calculated H2 dissociative chemisorption energy and H desorption energy on Pt13 and Pd13 clusters are similar to the corresponding values on smaller close-packed clusters. Indeed, the catalytic performances of these subnano clusters do not vary significantly with the particle sizes or shapes. Instead, they are dependent on the surface metal atoms which can be accessed by H atoms. In addition to the coverage dependency of the H2dissociative chemisorption and H sequential desorption energies, the phase transition of both Pt13 and Pd13from the icosahedral to fcc-like structures at certain H coverage was also investigated.
. Hydrogen adsorption and desorption on the Pt and Pd subnano clusters – a review[J]. Frontiers of Physics, 2009, 4(3): 356-366.
Liang CHEN (陈亮), Cheng-gang ZHOU (周成冈), Jin-ping WU (吴金平), Han-song CHENG (程寒松). Hydrogen adsorption and desorption on the Pt and Pd subnano clusters – a review. Front. Phys. , 2009, 4(3): 356-366.
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