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

被引:39
|
作者
Mohammad, Amjad B.
Lim, Kok Hwa
Yudanov, Ilya V.
Neyman, Konstantin M.
Roesch, Notker [1 ]
机构
[1] Tech Univ Munich, Dept Chem Theoret Chem, D-85747 Garching, Germany
[2] Russian Acad Sci, Boreskov Inst Catalysis, Novosibirsk 630090, Russia
[3] ICREA, Glassboro, NJ 08010 USA
[4] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[5] Univ Barcelona, Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Spain
关键词
D O I
10.1039/b616675j
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We studied computationally the activation of H-2 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 H-2 dissociation, both thermodynamically and kinetically. The reaction is endothermic by similar to 40 kJ mol(-1) and exhibits high activation energies of similar to 125 kJ mol(-1). However, oxygen on the surface, modeled by the reconstructed surface p(2 x 1) O/Ag(110) that exhibits -O-Ag-O-added rows, renders H-2 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 E-a similar to 70 kJ mol(-1), then the H atom bound at an Ag center migrates to a neighboring O center with E-a similar to 12 kJ mol(-1).
引用
收藏
页码:1247 / 1254
页数:8
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