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Adsorption of methanol on Ni3Al(111) and NiAl(110): A high resolution PES study

Svenum, I-H.; Borck, O.; Schulte, Karina LU ; Walle, L. E. and Borg, A. (2009) In Surface Science 603(16). p.2370-2377
Abstract
The adsorption of methanol on Ni3Al(1 1 1) and NiAl(1 1 0) has been studied using high resolution photoemission spectroscopy (HR-PES) and density functional theory (DFT). Both methanol and methoxy are formed on these surfaces after the initial methanol exposure at low temperatures. Heating to 200 K leads to further formation of methoxy. On NiAl(1 1 0) two different methoxy species are observed where the first is formed upon methanol adsorption, and the other results from methanol decomposition during heating. The DFT calculations show that methanol and methoxy interacts with the Al atoms on both surfaces. Methanol is found to bond through the oxygen atom to the Al on-top site on Ni3Al(1 1 1) and NiAl(1 1 0) with the C-O axis tilted with... (More)
The adsorption of methanol on Ni3Al(1 1 1) and NiAl(1 1 0) has been studied using high resolution photoemission spectroscopy (HR-PES) and density functional theory (DFT). Both methanol and methoxy are formed on these surfaces after the initial methanol exposure at low temperatures. Heating to 200 K leads to further formation of methoxy. On NiAl(1 1 0) two different methoxy species are observed where the first is formed upon methanol adsorption, and the other results from methanol decomposition during heating. The DFT calculations show that methanol and methoxy interacts with the Al atoms on both surfaces. Methanol is found to bond through the oxygen atom to the Al on-top site on Ni3Al(1 1 1) and NiAl(1 1 0) with the C-O axis tilted with respect to the surface normal. On Ni3Al(1 1 1) methoxy is situated a 2Ni+AI hollow site, whereas on NiAl(1 1 0) the Al-Al bridge site is preferred. (C)D 2009 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Methanol, Adsorption, Bimetallic alloy, NiAl, Photoelectron, spectroscopy, Density functional theory
in
Surface Science
volume
603
issue
16
pages
2370 - 2377
publisher
Elsevier
external identifiers
  • wos:000269415500005
  • scopus:68149087717
ISSN
0039-6028
DOI
10.1016/j.susc.2009.05.029
language
English
LU publication?
yes
id
4dd8446e-78e4-4073-9125-733d3b25639a (old id 1475354)
date added to LUP
2009-09-29 16:39:39
date last changed
2017-07-09 04:09:51
@article{4dd8446e-78e4-4073-9125-733d3b25639a,
  abstract     = {The adsorption of methanol on Ni3Al(1 1 1) and NiAl(1 1 0) has been studied using high resolution photoemission spectroscopy (HR-PES) and density functional theory (DFT). Both methanol and methoxy are formed on these surfaces after the initial methanol exposure at low temperatures. Heating to 200 K leads to further formation of methoxy. On NiAl(1 1 0) two different methoxy species are observed where the first is formed upon methanol adsorption, and the other results from methanol decomposition during heating. The DFT calculations show that methanol and methoxy interacts with the Al atoms on both surfaces. Methanol is found to bond through the oxygen atom to the Al on-top site on Ni3Al(1 1 1) and NiAl(1 1 0) with the C-O axis tilted with respect to the surface normal. On Ni3Al(1 1 1) methoxy is situated a 2Ni+AI hollow site, whereas on NiAl(1 1 0) the Al-Al bridge site is preferred. (C)D 2009 Elsevier B.V. All rights reserved.},
  author       = {Svenum, I-H. and Borck, O. and Schulte, Karina and Walle, L. E. and Borg, A.},
  issn         = {0039-6028},
  keyword      = {Methanol,Adsorption,Bimetallic alloy,NiAl,Photoelectron,spectroscopy,Density functional theory},
  language     = {eng},
  number       = {16},
  pages        = {2370--2377},
  publisher    = {Elsevier},
  series       = {Surface Science},
  title        = {Adsorption of methanol on Ni3Al(111) and NiAl(110): A high resolution PES study},
  url          = {http://dx.doi.org/10.1016/j.susc.2009.05.029},
  volume       = {603},
  year         = {2009},
}