Title of article
DFT study on H2O activation by stepped and planar Rh surfaces
Author/Authors
van Grootel، نويسنده , , Pieter W. and Hensen، نويسنده , , Emiel J.M. and van Santen، نويسنده , , Rutger A.، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2009
Pages
7
From page
3275
To page
3281
Abstract
In this research the effect of steps (lower coordinated surface atoms) and the presence of pre-adsorbed oxygen on the activation energy of water are studied with DFT. Without oxygen water activation is found to be structure insensitive. When oxygen is adsorbed on the surface and acts as the acceptor for the hydrogen at the step edge, the barrier will decrease significantly.
Keywords
Density functional calculations , water , Oxygen promotion , Computational chemistry , Stepped surface , Rhodium
Journal title
Surface Science
Serial Year
2009
Journal title
Surface Science
Record number
1705195
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