Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
Abstract
Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 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 x. 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.
- Publication:
-
Physical Review Letters
- Pub Date:
- July 2007
- DOI:
- 10.1103/PhysRevLett.99.016105
- Bibcode:
- 2007PhRvL..99a6105A
- Keywords:
-
- 82.45.Jn;
- Surface structure reactivity and catalysis