DFT study on H2O activation by stepped and planar Rh surfaces

P.W. Grootel, van; E.J.M. Hensen; R.A. Santen, van

doi:10.1016/j.susc.2009.09.013

DFT study on H2O activation by stepped and planar Rh surfaces

P.W. Grootel, van
, E.J.M. Hensen
, R.A. Santen, van

Research output: Contribution to journal › Article › Academic › peer-review

30 Citations (Scopus)

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. © 2009 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	3275-3281
Journal	Surface Science
Volume	603
Issue number	22
DOIs	https://doi.org/10.1016/j.susc.2009.09.013
Publication status	Published - 2009

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10.1016/j.susc.2009.09.013

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title = "DFT study on H2O activation by stepped and planar Rh surfaces",

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. {\textcopyright} 2009 Elsevier B.V. All rights reserved.",

author = "\{Grootel, van\}, P.W. and E.J.M. Hensen and \{Santen, van\}, R.A.",

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T1 - DFT study on H2O activation by stepped and planar Rh surfaces

AU - Grootel, van, P.W.

AU - Hensen, E.J.M.

AU - Santen, van, R.A.

PY - 2009

Y1 - 2009

N2 - 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. © 2009 Elsevier B.V. All rights reserved.

AB - 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. © 2009 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.susc.2009.09.013

DO - 10.1016/j.susc.2009.09.013

M3 - Article

SN - 0039-6028

VL - 603

SP - 3275

EP - 3281

JO - Surface Science

JF - Surface Science

IS - 22

ER -

DFT study on H2O activation by stepped and planar Rh surfaces

Abstract

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