Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394600 | Computational and Theoretical Chemistry | 2012 | 4 Pages |
Abstract
⺠H2 adsorption and dissociation on medium-sized Pd19 haven been studied. ⺠Suitable adsorption configuration will lead to H2 dissociation barrierlessly. ⺠Frontier orbital, Hirshfeld charge and DOS explain H2 dissociation mechanism.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yun Zhao, Dongxu Tian,