ROLE OF NONLOCAL EXCHANGE-CORRELATION IN ACTIVATED ADSORPTION

The barrier for dissociative adsorption of H-2 on Al(110) has been cal culated within the generalized gradient approximation. A pronounced in crease of the barrier height is found compared with what is calculated in the local density approximation (LDA). The apparent LDA underestim ation 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 p henomenon not limited to the particular nonlocal exchange-correlation approximation used or the particular system studied.