Issue 10, 2007

A computational study of H2 dissociation on silver surfaces: The effect of oxygen in the added row structure of Ag(110)

Abstract

We studied computationally the activation of H2 on clean planar (111), (110) and stepped (221) as well as oxygen pre-covered silver surfaces using a density functional slab model approach. In line with previous data we determined clean silver to be inert towards H2 dissociation, both thermodynamically and kinetically. The reaction is endothermic by ∼40 kJ mol−1 and exhibits high activation energies of ∼125 kJ mol−1. However, oxygen on the surface, modeled by the reconstructed surface p(2 × 1)O/Ag(110) that exhibits –O–Ag–O– added rows, renders H2 dissociation clearly exothermic and kinetically feasible. The reaction was calculated to proceed in two steps: first the H–H bond is broken at an Ag–O pair with an activation barrier Ea ∼70 kJ mol−1, then the H atom bound at an Ag center migrates to a neighboring O center with Ea ∼12 kJ mol−1.

Graphical abstract: A computational study of H2 dissociation on silver surfaces: The effect of oxygen in the added row structure of Ag(110)

Supplementary files

Article information

Article type
Paper
Submitted
15 Nov 2006
Accepted
06 Dec 2006
First published
19 Jan 2007

Phys. Chem. Chem. Phys., 2007,9, 1247-1254

A computational study of H2 dissociation on silver surfaces: The effect of oxygen in the added row structure of Ag(110)

A. B. Mohammad, K. Hwa Lim, I. V. Yudanov, K. M. Neyman and N. Rösch, Phys. Chem. Chem. Phys., 2007, 9, 1247 DOI: 10.1039/B616675J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements