Role of nonlocal exchange correlation in activated adsorption
- 21 June 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 70 (25) , 3971-3974
- https://doi.org/10.1103/physrevlett.70.3971
Abstract
The barrier for dissociative adsorption of 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.
Keywords
This publication has 22 references indexed in Scilit:
- Role of zero-point energy changes in H2-surface collisions: application to Cu(111) and Pt(111)Surface Science, 1992
- Dissociation path foron Al(110)Physical Review Letters, 1992
- Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationPhysical Review B, 1992
- Role of vibrational and translational energy in the activated dissociative adsorption ofon Cu(111)Physical Review Letters, 1992
- An investigation of vibrationally assisted adsorption: the cases H2/Cu(110) and H2/Al(110)Surface Science, 1991
- Orientation dependence of the hydrogen molecule’s interaction with Rh(001)Physical Review Letters, 1991
- Pseudopotentials for non-local-density functionalsPhysical Review B, 1991
- Cohesive properties of crystalline solids by the generalized gradient approximationPhysical Review B, 1990
- Chemisorption on metal surfacesReports on Progress in Physics, 1990
- Theory of H bonding and vibration on close-packed metal surfacesJournal of Vacuum Science & Technology A, 1987