Abstract
Density functional theory calculations are presented for , , , , , , and , adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on . A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.
- Received 13 February 2007
DOI:https://doi.org/10.1103/PhysRevLett.99.016105
©2007 American Physical Society