Woodruff, D. P. (2008) Surface structure. In: Nilsson, Anders, 1956- and Pettersson, Lars G. M. and Nørskov , J. K. (Jens K.), (eds.) Chemical Bonding at Surfaces and Interfaces. Amsterdam: Elsevier B.V., pp. 1-56. ISBN 9780444528377

Research output not available from this repository, contact author.

Request Changes to record.

Abstract

Quantifying and understanding the structure of surfaces, and particularly of adsorbates
on surfaces, is a key step to understanding many aspects of the behaviour of
surfaces including the electronic structure and the associated chemical properties.
For example, any calculation of the electronic structure starts from the structure.
Of course, it is now common to try to determine the structure of surfaces by
ab initio methods, in which the structural model and the positions of the atoms are
varied to find the lowest energy configuration which then forms the basis of the
calculation of the electronic and chemical properties. Such methods have become
increasingly powerful and effective in recent years, yet experimental tests of these
optimised structures are crucial to ensure the integrity of such calculations, and there
are certainly clear examples in the literature of the failure of these calculations to
reproduce well-established experimental structural trends (e.g., CO on Pt(111) – see
Section 4). A particular example of the significance of surface structure in surface
chemistry is in the field of heterogeneous catalysis, in which one frequently reads
references to ‘the active site’. Underlying such statements is the belief that key steps
in surface chemical reactions occur at specific geometrical sites on a surface, and
that understanding the nature of these sites could greatly improve our understanding
of how to make more efficient catalysts. In those cases in which a catalytic system
is found to be ‘structure sensitive’ it seems likely that these active surface sites may
be quite specific and thus their availability is dependent on the mode of catalyst
preparation.

Item Type:	Book Item
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Surface chemistry, Surface tension, Chemical bonds, Adsorption
Publisher:	Elsevier B.V.
Place of Publication:	Amsterdam
ISBN:	9780444528377
Book Title:	Chemical Bonding at Surfaces and Interfaces
Editor:	Nilsson, Anders, 1956- and Pettersson, Lars G. M. and Nørskov , J. K. (Jens K.)
Official Date:	2008
Dates:	Date Event 2008 Published
Number of Pages:	520
Page Range:	pp. 1-56
DOI:	10.1016/B978-044452837-7.50002-2
Status:	Peer Reviewed

Request changes or add full text files to a record

Repository staff actions (login required)

View Item