Capturing the Complexities of Molecule-Surface Interactions

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Science  06 Nov 2009:
Vol. 326, Issue 5954, pp. 809-810
DOI: 10.1126/science.1181275

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The simplest picture of a chemical reaction is that two molecules approach, climb a potential energy barrier as bonds get pulled apart in the transition state, and then separate, forming the new products. Molecules move in three dimensions and have internal motions such as vibrations, so a quantitative model requires molecules to move over a potential energy surface (1). Two reports in this issue address the added complexities that result when one of the reactants is a metal surface (see the figure). On page 829, Shenvi et al. (2) describe a method for the quantitative evaluation of one of the open questions in modeling these reactions: How is energy dissipated as the molecule approaches the metal surface? On page 832, Díaz et al. (3) present a pragmatic fix for the problem of calculating the potential energy surface that describes how molecular hydrogen (H2) reacts with an atomically flat copper surface. Their approach allows almost every aspect of the experimental findings for this system to be reproduced.