Abstract
Concepts in chemical bonding when combined with physics-based energetic considerations can lead to a more complete understanding of the structure, stability, and reactivity of oxide surfaces. While this symbiosis has long been understood for bulk structures, chemical bonding considerations have historically been used less frequently for surfaces. In this chapter, we analyze the chemical bonding of published surface structures of SrTiO3 and MgO using bond valence sum analysis. Bond valence theory compares favorably with complex quantum mechanical calculations in assessing surface structures and explains the experimentally observed surface structures in a readily comprehensible manner. Bond valence theory also helps explain discrepancies between DFT predicted surface stability and experimentally observed surface structures, accurately predicts the adsorption of foreign species onto surfaces, and can be used to predict changes in surface structures.
| Original language | English |
|---|---|
| Pages (from-to) | 205-232 |
| Number of pages | 28 |
| Journal | Structure and Bonding |
| Volume | 158 |
| DOIs | |
| Publication status | Published - Jan 1 2014 |
Fingerprint
Keywords
- Adsorbates
- Bond valence sum
- Reconstruction
- Surface structure
- Surfaces
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Spectroscopy
Cite this
Bonding at Oxide Surfaces. / Enterkin, James A.; Poeppelmeier, Kenneth R.
In: Structure and Bonding, Vol. 158, 01.01.2014, p. 205-232.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Bonding at Oxide Surfaces
AU - Enterkin, James A.
AU - Poeppelmeier, Kenneth R
PY - 2014/1/1
Y1 - 2014/1/1
N2 - Concepts in chemical bonding when combined with physics-based energetic considerations can lead to a more complete understanding of the structure, stability, and reactivity of oxide surfaces. While this symbiosis has long been understood for bulk structures, chemical bonding considerations have historically been used less frequently for surfaces. In this chapter, we analyze the chemical bonding of published surface structures of SrTiO3 and MgO using bond valence sum analysis. Bond valence theory compares favorably with complex quantum mechanical calculations in assessing surface structures and explains the experimentally observed surface structures in a readily comprehensible manner. Bond valence theory also helps explain discrepancies between DFT predicted surface stability and experimentally observed surface structures, accurately predicts the adsorption of foreign species onto surfaces, and can be used to predict changes in surface structures.
AB - Concepts in chemical bonding when combined with physics-based energetic considerations can lead to a more complete understanding of the structure, stability, and reactivity of oxide surfaces. While this symbiosis has long been understood for bulk structures, chemical bonding considerations have historically been used less frequently for surfaces. In this chapter, we analyze the chemical bonding of published surface structures of SrTiO3 and MgO using bond valence sum analysis. Bond valence theory compares favorably with complex quantum mechanical calculations in assessing surface structures and explains the experimentally observed surface structures in a readily comprehensible manner. Bond valence theory also helps explain discrepancies between DFT predicted surface stability and experimentally observed surface structures, accurately predicts the adsorption of foreign species onto surfaces, and can be used to predict changes in surface structures.
KW - Adsorbates
KW - Bond valence sum
KW - Reconstruction
KW - Surface structure
KW - Surfaces
UR - http://www.scopus.com/inward/record.url?scp=84958768397&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84958768397&partnerID=8YFLogxK
U2 - 10.1007/430-2013-98
DO - 10.1007/430-2013-98
M3 - Article
VL - 158
SP - 205
EP - 232
JO - Structure and Bonding
JF - Structure and Bonding
SN - 0081-5993
ER -