Sequential H2 chemisorption and H desorption on icosahedral Pt13 and Pd13 clusters: A density functional theory study

Journal of Computational and Theoretical Nanoscience

Volumn 6, Issue 6, 2009, Pages 1320-1327

  Zhou, Chenggang ^a   Yao, Shujuan ^a   Wu, Jinping ^a   Chen, Liang ^b   Forrey, Robert R ^c   Cheng, Hansong ^d  

^a CHINA UNIVERSITY OF GEOSCIENCES   (China)

^b NINGBO INSTITUTE OF MATERIALS TECHNOLOGY AND ENGINEERING   (China)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

^d AIR PRODUCTS AND CHEMICALS INC   (United States)

Author keywords

H2 Dissociative Chemisorption; Icosahedral Clusters; Saturation; Sequential H Desorption

Indexed keywords

A-DENSITY; AB INITIO MOLECULAR DYNAMICS SIMULATION; ATOP SITES; CATALYTIC PERFORMANCE; CLUSTER SURFACES; CORE METALS; DESORPTION ENERGY; DISSOCIATIVE CHEMISORPTION; DISTANCE DISTRIBUTIONS; EDGE SITES; H2 DISSOCIATIVE CHEMISORPTION; ICOSAHEDRAL CLUSTERS; METAL ATOMS; SATURATION; SEQUENTIAL ADSORPTION; SEQUENTIAL H DESORPTION; TRANSITION-METAL CLUSTERS;

ADSORPTION; ATOMS; CHARGE TRANSFER; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; DESORPTION; DISSOCIATION; DYNAMICS; ION EXCHANGE; MOLECULAR DYNAMICS; PALLADIUM; PLATINUM; TRANSITION METALS;

PLATINUM COMPOUNDS;

EID: 67449163774     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2009.1181     Document Type: Article

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