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

文献情報

出版日 2007-01-19

DOI 10.1039/B616675J

インパクトファクター 3.676

著者

Amjad B. Mohammad, Kok Hwa Lim, Konstantin M. Neyman, Notker Rösch

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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

文献情報

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