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A comparative DFT study of atomic and molecular oxygen adsorption on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters, Article Journal of Molecular Structure: THEOCHEM ; Volume 959, Issue 1-3 , 2010 , Pages 15-21 ; 01661280 (ISSN) ; Arab, R ; Nahali, M ; Sharif University of Technology
Adsorption of molecular and atomic oxygen on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters have been studied by density functional theory. It has been observed that modes and energies of adsorption strongly depend on the charge and composition of the nano-clusters. The most stable adsorption mode for molecular oxygen on neutral Pd/Cu nano-clusters is to bridge Pd-Cu site (adsorption energy=-103.7kJmol-1) while on negatively charged nano-clusters bridging of Pd-Pd or Cu-Cu are more stable adsorption modes (adsorption energies=-140.9 and -172.9kJmol-1). Also, the most stable adsorption mode for atomic oxygen on neutral Pd/Cu nano-clusters is on the hollow site (adsorption...