A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces

Density functional theory (DFT) has been used to determine reaction pathway s for several reactions taking place on Pt(111) and Cu(111) surfaces. On Pt (111), the reactions of C+O and C+N were studied, and on Cu(111) we investi gated the reaction of C+H. The structures of the transition states accessed in each reaction are similar. An equivalent distance separates the reactan ts with the first located at a three-fold hollow site and the second close to a bridge site. Previous DFT studies have, in fact, often identified tran sition states of this type and in every case it is the reactant with the we aker chemisorption energy that is located close to the bridge site. An expl anation as to why this is so is provided. (C) 2001 American Institute of Ph ysics.