June 21, 1993Open Access
View Full PaperRole of nonlocal exchange correlation in activated adsorption
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Abstract
The barrier for dissociative adsorption of H₂ on Al (110) has been calculated within the generalized gradient approximation. A pronounced increase of the barrier height is found compared with what is calculated in the local density approximation (LDA). The apparent LDA underestimation of the barrier height is shown to be intimately linked with the LDA underbinding of core electrons and we suggest it to be a general phenomenon not limited to the particular nonlocal exchange-correlation approximation used or the particular system studied.