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
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
Journal title :
Surface Science
