Article ID Journal Published Year Pages File Type
5394600 Computational and Theoretical Chemistry 2012 4 Pages PDF
Abstract
► H2 adsorption and dissociation on medium-sized Pd19 haven been studied. ► Suitable adsorption configuration will lead to H2 dissociation barrierlessly. ► Frontier orbital, Hirshfeld charge and DOS explain H2 dissociation mechanism.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Hydrogen adsorption and dissociation on Pd19 cluster using density functional calculations
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